1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide

C30H33N3O4S — CID 140638169

IUPAC1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide
SMILESCn1c(-c2ccccc2)cc2ccc(S(=O)(=O)NC3CCC(C(N)=O)([C@@H](CO)c4ccccc4)CC3)cc21
InChIInChI=1S/C30H33N3O4S/c1-33-27(22-10-6-3-7-11-22)18-23-12-13-25(19-28(23)33)38(36,37)32-24-14-16-30(17-15-24,29(31)35)26(20-34)21-8-4-2-5-9-21/h2-13,18-19,24,26,32,34H,14-17,20H2,1H3,(H2,31,35)/t24?,26-,30?/m0/s1
InChIKeyGBRSPIVNTYQXFX-OUZZWEIQSA-N
MW531.68 g/mol
LogP4.31
Rot. Bonds8

About 1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide

1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 140638169) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is 1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide
PubChem CID140638169
Molecular FormulaC30H33N3O4S
Molecular Weight531.68 g/mol
Exact Mass531.22
IUPAC Name1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide
SMILESCn1c(-c2ccccc2)cc2ccc(S(=O)(=O)NC3CCC(C(N)=O)([C@@H](CO)c4ccccc4)CC3)cc21
InChIInChI=1S/C30H33N3O4S/c1-33-27(22-10-6-3-7-11-22)18-23-12-13-25(19-28(23)33)38(36,37)32-24-14-16-30(17-15-24,29(31)35)26(20-34)21-8-4-2-5-9-21/h2-13,18-19,24,26,32,34H,14-17,20H2,1H3,(H2,31,35)/t24?,26-,30?/m0/s1
InChIKeyGBRSPIVNTYQXFX-OUZZWEIQSA-N
XLogP4.31
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
CID 90096466
N-[4-(2,4-dimethylpiperazine-1-carbonyl)cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
CID 90096762
N-[4-[(3S)-3-cyclopropylmorpholine-4-carbonyl]cyclohexyl]-1-methyl-2-phenylindole-6-sulfonamide
CID 90096545
3-[4-[6-[[4-[ethyl(methyl)carbamoyl]cyclohexyl]sulfamoyl]-1-methylindol-2-yl]phenyl]propanoic acid
CID 90096549
1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-6-yl)sulfonylamino]cyclohexane-1-carboxamide
CID 140575098
tert-butyl (3R)-3-[[4-[(1-methyl-2-phenylindol-5-yl)sulfonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 66710203
3-[4-[1-methyl-6-[[4-(piperidine-1-carbonyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid
CID 90096482
1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-phenyl-1H-indol-5-yl)sulfonylamino]cyclohexane-1-carboxamide
CID 140638163
methyl 3-[4-[1-methyl-6-[[4-(propylcarbamoyl)cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoate
CID 140638165
4-[(2-cyclopropyl-1-methylindol-6-yl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 58074416
2-(4-ethylphenyl)-1-methyl-N-[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]indole-6-sulfonamide
CID 67208084
3-[4-[1-methyl-6-[[4-[(3S)-3-propan-2-ylmorpholine-4-carbonyl]cyclohexyl]sulfamoyl]indol-2-yl]phenyl]propanoic acid
CID 66710234

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of 1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide (CID 140638169) is 1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide is Cn1c(-c2ccccc2)cc2ccc(S(=O)(=O)NC3CCC(C(N)=O)([C@@H](CO)c4ccccc4)CC3)cc21.
What is the InChIKey of 1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is GBRSPIVNTYQXFX-OUZZWEIQSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-33-27(22-10-6-3-7-11-22)18-23-12-13-25(19-28(23)33)38(36,37)32-24-14-16-30(17-15-24,29(31)35)26(20-34)21-8-4-2-5-9-21/h2-13,18-19,24,26,32,34H,14-17,20H2,1H3,(H2,31,35)/t24?,26-,30?/m0/s1.
What are the key properties of 1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide?
1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 531.68 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-hydroxy-1-phenylethyl]-4-[(1-methyl-2-phenylindol-6-yl)sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 140638169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).