N-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide

C29H39N3O6S2 — CID 167272308

IUPACN-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide
SMILESCC(C)=C1CCN(c2cc(S(=O)(=O)C3(C)COC3)ccc2C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)CC1
InChIInChI=1S/C29H39N3O6S2/c1-20(2)21-12-14-32(15-13-21)26-17-23(39(34,35)29(6)18-38-19-29)10-11-25(26)27(33)30-22-8-7-9-24(16-22)40(36,37)31-28(3,4)5/h7-11,16-17,31H,12-15,18-19H2,1-6H3,(H,30,33)
InChIKeyMINXCTUKDMAKDZ-UHFFFAOYSA-N
MW589.78 g/mol
LogP4.51
Rot. Bonds7

About N-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide

N-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide (PubChem CID 167272308) has the molecular formula C29H39N3O6S2 and a molecular weight of 589.78 g/mol. Its IUPAC name is N-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide
PubChem CID167272308
Molecular FormulaC29H39N3O6S2
Molecular Weight589.78 g/mol
Exact Mass589.23
IUPAC NameN-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide
SMILESCC(C)=C1CCN(c2cc(S(=O)(=O)C3(C)COC3)ccc2C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)CC1
InChIInChI=1S/C29H39N3O6S2/c1-20(2)21-12-14-32(15-13-21)26-17-23(39(34,35)29(6)18-38-19-29)10-11-25(26)27(33)30-22-8-7-9-24(16-22)40(36,37)31-28(3,4)5/h7-11,16-17,31H,12-15,18-19H2,1-6H3,(H,30,33)
InChIKeyMINXCTUKDMAKDZ-UHFFFAOYSA-N
XLogP4.51
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.78
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
CID 155780813
N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 43024983
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-(1-methylimidazol-2-yl)benzamide
CID 155780864
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-iodobenzamide;2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide;1-methylcyclopropane-1-sulfonamide
CID 167605312
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-4-methylsulfonylbenzamide
CID 167548149
2-(6-azaspiro[2.5]octan-6-yl)-N-(3-methylsulfonylphenyl)-4-sulfamoylbenzamide
CID 155780988
4-bromo-N-[3-(tert-butylsulfamoyl)phenyl]benzamide
CID 25445720
2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfonyl-N-(3-propan-2-ylphenyl)benzamide
CID 155780973
N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide
CID 9371958
5-(tert-butylsulfamoyl)-2-morpholin-4-ylbenzoic acid
CID 99982592
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyridine-3-carboxamide
CID 155781286
N-[3-(tert-butylsulfamoyl)phenyl]-4-phenyloxane-4-carboxamide
CID 39932989

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide?
The IUPAC name of N-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide (CID 167272308) is N-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide.
What is the SMILES notation for N-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide?
The canonical SMILES for N-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide is CC(C)=C1CCN(c2cc(S(=O)(=O)C3(C)COC3)ccc2C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)CC1.
What is the InChIKey of N-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide?
The InChIKey is MINXCTUKDMAKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6S2/c1-20(2)21-12-14-32(15-13-21)26-17-23(39(34,35)29(6)18-38-19-29)10-11-25(26)27(33)30-22-8-7-9-24(16-22)40(36,37)31-28(3,4)5/h7-11,16-17,31H,12-15,18-19H2,1-6H3,(H,30,33).
What are the key properties of N-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide?
N-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide has a molecular weight of 589.78 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylsulfamoyl)phenyl]-4-(3-methyloxetan-3-yl)sulfonyl-2-(4-propan-2-ylidenepiperidin-1-yl)benzamide is sourced from PubChem (CID 167272308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).