(3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide

C31H36N4O3S — CID 166025327

IUPAC(3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](C)c4ccccc4)N4CCCC4)ccc32)cc1
InChIInChI=1S/C31H36N4O3S/c1-23-10-13-29(14-11-23)39(37,38)35-30-15-12-25(19-27(30)21-33-35)20-28(34-16-6-7-17-34)22-32-31(36)18-24(2)26-8-4-3-5-9-26/h3-5,8-15,19,21,24,28H,6-7,16-18,20,22H2,1-2H3,(H,32,36)/t24-,28-/m0/s1
InChIKeyUSENGWVYZAIDBE-CUBQBAPOSA-N
MW544.72 g/mol
LogP4.90
Rot. Bonds10

About (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide

(3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide (PubChem CID 166025327) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide
PubChem CID166025327
Molecular FormulaC31H36N4O3S
Molecular Weight544.72 g/mol
Exact Mass544.25
IUPAC Name(3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](C)c4ccccc4)N4CCCC4)ccc32)cc1
InChIInChI=1S/C31H36N4O3S/c1-23-10-13-29(14-11-23)39(37,38)35-30-15-12-25(19-27(30)21-33-35)20-28(34-16-6-7-17-34)22-32-31(36)18-24(2)26-8-4-3-5-9-26/h3-5,8-15,19,21,24,28H,6-7,16-18,20,22H2,1-2H3,(H,32,36)/t24-,28-/m0/s1
InChIKeyUSENGWVYZAIDBE-CUBQBAPOSA-N
XLogP4.90
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3-[1-(4-fluorophenyl)sulfonylindazol-5-yl]-4-methylbenzamide
CID 10072401
N-cyclopropyl-3-[1-(3,4-difluorophenyl)sulfonylindazol-5-yl]-5-fluoro-4-methylbenzamide
CID 44528589
3-[1-(4-cyanophenyl)sulfonylindazol-5-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 44528590
(S)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(4-fluorophenyl)butanamide
CID 166025427
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide
CID 66610384
(R)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(3-fluorophenyl)butanamide
CID 166025437
(S)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(5-methylpyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025509
(S)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-phenyl-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025589
(S)-N-((S)-3-(1H-indazol-5-yl)-2-(piperidin-1-yl)propyl)-3-phenylbutanamide
CID 166025303
(R)-N-((S)-3-(4-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl)-3-phenylbutanamide
CID 166025341
(S)-3-cyclopropyl-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(pyridin-3-yl)propanamide
CID 166025364
(S)-N-((S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl)-3-phenylbutanamide
CID 166025473

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide (CID 166025327) is (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](C)c4ccccc4)N4CCCC4)ccc32)cc1.
What is the InChIKey of (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide?
The InChIKey is USENGWVYZAIDBE-CUBQBAPOSA-N. The full InChI is InChI=1S/C31H36N4O3S/c1-23-10-13-29(14-11-23)39(37,38)35-30-15-12-25(19-27(30)21-33-35)20-28(34-16-6-7-17-34)22-32-31(36)18-24(2)26-8-4-3-5-9-26/h3-5,8-15,19,21,24,28H,6-7,16-18,20,22H2,1-2H3,(H,32,36)/t24-,28-/m0/s1.
What are the key properties of (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide?
(3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide has a molecular weight of 544.72 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]-2-pyrrolidin-1-ylpropyl]-3-phenylbutanamide is sourced from PubChem (CID 166025327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).