3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate)

C154H246N5O25S8-5 — CID 159990133

IUPAC3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate)
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ccc(NCCCS(=O)[O-])cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)CNC(=O)c1cc(CCC2CCC(C)CC2)ccc1C=O.CC(C)S(=O)(=O)CC1CCC(CCc2ccc(OC(C)(C)C)cc2)CC1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCC(CCc2ccc3occc3c2)CC1.CCCCCCCc1ccc2c(c1)C(=O)N(CC(C)C)C2=O.CCCCCCCc1ccc2c(c1)C(=O)N(CC(C)C)C2=O.Cc1cc(C(=O)NC(C)C)ccc1CCCCCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C22H37NO3S.C22H36O3S.C21H31NO2.C20H35NO4S2.2C19H27NO2.C17H22O.2C4H10O2S.2C3H8O2S/c1-17(2)23-21(24)20-14-13-19(18(3)16-20)12-10-8-7-9-11-15-27(25,26)22(4,5)6;1-17(2)26(23,24)16-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)25-22(3,4)5;1-15(2)13-22-21(24)20-12-18(10-11-19(20)14-23)9-8-17-6-4-16(3)5-7-17;1-20(2,3)27(24,25)17-8-6-4-5-7-10-18-11-13-19(14-12-18)21-15-9-16-26(22)23;2*1-4-5-6-7-8-9-15-10-11-16-17(12-15)19(22)20(18(16)21)13-14(2)3;1-13-2-4-14(5-3-13)6-7-15-8-9-17-16(12-15)10-11-18-17;2*1-4(2,3)7(5)6;2*1-3(2)6(4)5/h13-14,16-17H,7-12,15H2,1-6H3,(H,23,24);12-15,17-18,20H,6-11,16H2,1-5H3;10-12,14-17H,4-9,13H2,1-3H3,(H,22,24);11-14,21H,4-10,15-17H2,1-3H3,(H,22,23);2*10-12,14H,4-9,13H2,1-3H3;8-14H,2-7H2,1H3;2*1-3H3,(H,5,6);2*3H,1-2H3,(H,4,5)/p-5
InChIKeyOVBJFVIYPJXFIZ-UHFFFAOYSA-I
MW2824.21 g/mol
LogP34.95
Rot. Bonds58

About 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate)

3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate) (PubChem CID 159990133) has the molecular formula C154H246N5O25S8-5 and a molecular weight of 2824.21 g/mol. Its IUPAC name is 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate).

Molecular Properties

Compound Name3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate)
PubChem CID159990133
Molecular FormulaC154H246N5O25S8-5
Molecular Weight2824.21 g/mol
Exact Mass2821.59
IUPAC Name3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate)
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ccc(NCCCS(=O)[O-])cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)CNC(=O)c1cc(CCC2CCC(C)CC2)ccc1C=O.CC(C)S(=O)(=O)CC1CCC(CCc2ccc(OC(C)(C)C)cc2)CC1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCC(CCc2ccc3occc3c2)CC1.CCCCCCCc1ccc2c(c1)C(=O)N(CC(C)C)C2=O.CCCCCCCc1ccc2c(c1)C(=O)N(CC(C)C)C2=O.Cc1cc(C(=O)NC(C)C)ccc1CCCCCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C22H37NO3S.C22H36O3S.C21H31NO2.C20H35NO4S2.2C19H27NO2.C17H22O.2C4H10O2S.2C3H8O2S/c1-17(2)23-21(24)20-14-13-19(18(3)16-20)12-10-8-7-9-11-15-27(25,26)22(4,5)6;1-17(2)26(23,24)16-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)25-22(3,4)5;1-15(2)13-22-21(24)20-12-18(10-11-19(20)14-23)9-8-17-6-4-16(3)5-7-17;1-20(2,3)27(24,25)17-8-6-4-5-7-10-18-11-13-19(14-12-18)21-15-9-16-26(22)23;2*1-4-5-6-7-8-9-15-10-11-16-17(12-15)19(22)20(18(16)21)13-14(2)3;1-13-2-4-14(5-3-13)6-7-15-8-9-17-16(12-15)10-11-18-17;2*1-4(2,3)7(5)6;2*1-3(2)6(4)5/h13-14,16-17H,7-12,15H2,1-6H3,(H,23,24);12-15,17-18,20H,6-11,16H2,1-5H3;10-12,14-17H,4-9,13H2,1-3H3,(H,22,24);11-14,21H,4-10,15-17H2,1-3H3,(H,22,23);2*10-12,14H,4-9,13H2,1-3H3;8-14H,2-7H2,1H3;2*1-3H3,(H,5,6);2*3H,1-2H3,(H,4,5)/p-5
InChIKeyOVBJFVIYPJXFIZ-UHFFFAOYSA-I
XLogP34.95
TPSA487.50 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds58
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002824.21
LogP ≤ 534.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate)?
The IUPAC name of 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate) (CID 159990133) is 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate).
What is the SMILES notation for 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate)?
The canonical SMILES for 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate) is CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(NCCCS(=O)[O-])cc1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)CNC(=O)c1cc(CCC2CCC(C)CC2)ccc1C=O.CC(C)S(=O)(=O)CC1CCC(CCc2ccc(OC(C)(C)C)cc2)CC1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCC(CCc2ccc3occc3c2)CC1.CCCCCCCc1ccc2c(c1)C(=O)N(CC(C)C)C2=O.CCCCCCCc1ccc2c(c1)C(=O)N(CC(C)C)C2=O.Cc1cc(C(=O)NC(C)C)ccc1CCCCCCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate)?
The InChIKey is OVBJFVIYPJXFIZ-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H37NO3S.C22H36O3S.C21H31NO2.C20H35NO4S2.2C19H27NO2.C17H22O.2C4H10O2S.2C3H8O2S/c1-17(2)23-21(24)20-14-13-19(18(3)16-20)12-10-8-7-9-11-15-27(25,26)22(4,5)6;1-17(2)26(23,24)16-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)25-22(3,4)5;1-15(2)13-22-21(24)20-12-18(10-11-19(20)14-23)9-8-17-6-4-16(3)5-7-17;1-20(2,3)27(24,25)17-8-6-4-5-7-10-18-11-13-19(14-12-18)21-15-9-16-26(22)23;2*1-4-5-6-7-8-9-15-10-11-16-17(12-15)19(22)20(18(16)21)13-14(2)3;1-13-2-4-14(5-3-13)6-7-15-8-9-17-16(12-15)10-11-18-17;2*1-4(2,3)7(5)6;2*1-3(2)6(4)5/h13-14,16-17H,7-12,15H2,1-6H3,(H,23,24);12-15,17-18,20H,6-11,16H2,1-5H3;10-12,14-17H,4-9,13H2,1-3H3,(H,22,24);11-14,21H,4-10,15-17H2,1-3H3,(H,22,23);2*10-12,14H,4-9,13H2,1-3H3;8-14H,2-7H2,1H3;2*1-3H3,(H,5,6);2*3H,1-2H3,(H,4,5)/p-5.
What are the key properties of 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate)?
3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate) has a molecular weight of 2824.21 g/mol, XLogP of 34.95, 58 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinate;4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;2-formyl-5-[2-(4-methylcyclohexyl)ethyl]-N-(2-methylpropyl)benzamide;bis(5-heptyl-2-(2-methylpropyl)isoindole-1,3-dione);5-[2-(4-methylcyclohexyl)ethyl]-1-benzofuran;bis(2-methylpropane-2-sulfinate);1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;bis(propane-2-sulfinate) is sourced from PubChem (CID 159990133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).