3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine

C155H251F3N5O25S10-5 — CID 159080947

IUPAC3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(-c2ccco2)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc(C(F)(F)F)cn1.CC(C)S(=O)(=O)CCCCCCCc1cccc(OCC2CC2)c1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CCCCCCCc1ccc(C(=O)C=CN)cc1.CCCCCCCc1ccc(N2CCCC2=O)cc1.CCCCCCCc1ccc(S(=O)(=O)NC(C)C)cc1.CCCCCCCc1cccc(OC2CCCCC2)c1.CCCCCCCc1cccc(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C20H28O3S.C20H32O3S.C19H30O.C17H25NO.C16H24F3NO2S.2C16H27NO2S.C16H23NO.5C3H8O2S/c1-17(2)24(21,22)16-7-5-3-4-6-9-18-11-13-19(14-12-18)20-10-8-15-23-20;1-17(2)24(21,22)14-7-5-3-4-6-9-18-10-8-11-20(15-18)23-16-19-12-13-19;1-2-3-4-5-7-11-17-12-10-15-19(16-17)20-18-13-8-6-9-14-18;1-2-3-4-5-6-8-15-10-12-16(13-11-15)18-14-7-9-17(18)19;1-13(2)23(21,22)11-7-5-3-4-6-8-15-10-9-14(12-20-15)16(17,18)19;1-4-5-6-7-8-10-15-11-9-12-16(13-15)20(18,19)17-14(2)3;1-4-5-6-7-8-9-15-10-12-16(13-11-15)20(18,19)17-14(2)3;1-2-3-4-5-6-7-14-8-10-15(11-9-14)16(18)12-13-17;5*1-3(2)6(4)5/h8,10-15,17H,3-7,9,16H2,1-2H3;8,10-11,15,17,19H,3-7,9,12-14,16H2,1-2H3;10,12,15-16,18H,2-9,11,13-14H2,1H3;10-13H,2-9,14H2,1H3;9-10,12-13H,3-8,11H2,1-2H3;9,11-14,17H,4-8,10H2,1-3H3;10-14,17H,4-9H2,1-3H3;8-13H,2-7,17H2,1H3;5*3H,1-2H3,(H,4,5)/p-5
InChIKeyRDZMBOLRESBLIK-UHFFFAOYSA-I
MW2962.39 g/mol
LogP37.70
Rot. Bonds77

About 3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine

3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine (PubChem CID 159080947) has the molecular formula C155H251F3N5O25S10-5 and a molecular weight of 2962.39 g/mol. Its IUPAC name is 3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine
PubChem CID159080947
Molecular FormulaC155H251F3N5O25S10-5
Molecular Weight2962.39 g/mol
Exact Mass2959.57
IUPAC Name3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine
SMILESCC(C)S(=O)(=O)CCCCCCCc1ccc(-c2ccco2)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc(C(F)(F)F)cn1.CC(C)S(=O)(=O)CCCCCCCc1cccc(OCC2CC2)c1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CCCCCCCc1ccc(C(=O)C=CN)cc1.CCCCCCCc1ccc(N2CCCC2=O)cc1.CCCCCCCc1ccc(S(=O)(=O)NC(C)C)cc1.CCCCCCCc1cccc(OC2CCCCC2)c1.CCCCCCCc1cccc(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C20H28O3S.C20H32O3S.C19H30O.C17H25NO.C16H24F3NO2S.2C16H27NO2S.C16H23NO.5C3H8O2S/c1-17(2)24(21,22)16-7-5-3-4-6-9-18-11-13-19(14-12-18)20-10-8-15-23-20;1-17(2)24(21,22)14-7-5-3-4-6-9-18-10-8-11-20(15-18)23-16-19-12-13-19;1-2-3-4-5-7-11-17-12-10-15-19(16-17)20-18-13-8-6-9-14-18;1-2-3-4-5-6-8-15-10-12-16(13-11-15)18-14-7-9-17(18)19;1-13(2)23(21,22)11-7-5-3-4-6-8-15-10-9-14(12-20-15)16(17,18)19;1-4-5-6-7-8-10-15-11-9-12-16(13-15)20(18,19)17-14(2)3;1-4-5-6-7-8-9-15-10-12-16(13-11-15)20(18,19)17-14(2)3;1-2-3-4-5-6-7-14-8-10-15(11-9-14)16(18)12-13-17;5*1-3(2)6(4)5/h8,10-15,17H,3-7,9,16H2,1-2H3;8,10-11,15,17,19H,3-7,9,12-14,16H2,1-2H3;10,12,15-16,18H,2-9,11,13-14H2,1H3;10-13H,2-9,14H2,1H3;9-10,12-13H,3-8,11H2,1-2H3;9,11-14,17H,4-8,10H2,1-3H3;10-14,17H,4-9H2,1-3H3;8-13H,2-7,17H2,1H3;5*3H,1-2H3,(H,4,5)/p-5
InChIKeyRDZMBOLRESBLIK-UHFFFAOYSA-I
XLogP37.70
TPSA503.30 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds77
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002962.39
LogP ≤ 537.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine (CID 159080947) is 3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine is CC(C)S(=O)(=O)CCCCCCCc1ccc(-c2ccco2)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc(C(F)(F)F)cn1.CC(C)S(=O)(=O)CCCCCCCc1cccc(OCC2CC2)c1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CCCCCCCc1ccc(C(=O)C=CN)cc1.CCCCCCCc1ccc(N2CCCC2=O)cc1.CCCCCCCc1ccc(S(=O)(=O)NC(C)C)cc1.CCCCCCCc1cccc(OC2CCCCC2)c1.CCCCCCCc1cccc(S(=O)(=O)NC(C)C)c1.
What is the InChIKey of 3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine?
The InChIKey is RDZMBOLRESBLIK-UHFFFAOYSA-I. The full InChI is InChI=1S/C20H28O3S.C20H32O3S.C19H30O.C17H25NO.C16H24F3NO2S.2C16H27NO2S.C16H23NO.5C3H8O2S/c1-17(2)24(21,22)16-7-5-3-4-6-9-18-11-13-19(14-12-18)20-10-8-15-23-20;1-17(2)24(21,22)14-7-5-3-4-6-9-18-10-8-11-20(15-18)23-16-19-12-13-19;1-2-3-4-5-7-11-17-12-10-15-19(16-17)20-18-13-8-6-9-14-18;1-2-3-4-5-6-8-15-10-12-16(13-11-15)18-14-7-9-17(18)19;1-13(2)23(21,22)11-7-5-3-4-6-8-15-10-9-14(12-20-15)16(17,18)19;1-4-5-6-7-8-10-15-11-9-12-16(13-15)20(18,19)17-14(2)3;1-4-5-6-7-8-9-15-10-12-16(13-11-15)20(18,19)17-14(2)3;1-2-3-4-5-6-7-14-8-10-15(11-9-14)16(18)12-13-17;5*1-3(2)6(4)5/h8,10-15,17H,3-7,9,16H2,1-2H3;8,10-11,15,17,19H,3-7,9,12-14,16H2,1-2H3;10,12,15-16,18H,2-9,11,13-14H2,1H3;10-13H,2-9,14H2,1H3;9-10,12-13H,3-8,11H2,1-2H3;9,11-14,17H,4-8,10H2,1-3H3;10-14,17H,4-9H2,1-3H3;8-13H,2-7,17H2,1H3;5*3H,1-2H3,(H,4,5)/p-5.
What are the key properties of 3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine?
3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine has a molecular weight of 2962.39 g/mol, XLogP of 37.70, 77 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-heptylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-heptylbenzene;1-(cyclopropylmethoxy)-3-(7-propan-2-ylsulfonylheptyl)benzene;1-(4-heptylphenyl)pyrrolidin-2-one;3-heptyl-N-propan-2-ylbenzenesulfonamide;4-heptyl-N-propan-2-ylbenzenesulfonamide;pentakis(propane-2-sulfinate);2-[4-(7-propan-2-ylsulfonylheptyl)phenyl]furan;2-(7-propan-2-ylsulfonylheptyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 159080947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).