N-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide

C40H43N3O3S — CID 11947528

IUPACN-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](c2ccccc2)[C@@H](Cc2ccccc2)C(=O)n2nc3c(c2-c2ccccc2)[C@@H](C)CC[C@H]3C(C)C)cc1
InChIInChI=1S/C40H43N3O3S/c1-27(2)34-25-22-29(4)36-38(34)41-43(39(36)32-18-12-7-13-19-32)40(44)35(26-30-14-8-5-9-15-30)37(31-16-10-6-11-17-31)42-47(45,46)33-23-20-28(3)21-24-33/h5-21,23-24,27,29,34-35,37,42H,22,25-26H2,1-4H3/t29-,34-,35+,37+/m0/s1
InChIKeyPYRYKFBWIMIZDH-YWPSZOEZSA-N
MW645.87 g/mol
LogP8.71
Rot. Bonds10

About N-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide

N-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide (PubChem CID 11947528) has the molecular formula C40H43N3O3S and a molecular weight of 645.87 g/mol. Its IUPAC name is N-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide
PubChem CID11947528
Molecular FormulaC40H43N3O3S
Molecular Weight645.87 g/mol
Exact Mass645.30
IUPAC NameN-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](c2ccccc2)[C@@H](Cc2ccccc2)C(=O)n2nc3c(c2-c2ccccc2)[C@@H](C)CC[C@H]3C(C)C)cc1
InChIInChI=1S/C40H43N3O3S/c1-27(2)34-25-22-29(4)36-38(34)41-43(39(36)32-18-12-7-13-19-32)40(44)35(26-30-14-8-5-9-15-30)37(31-16-10-6-11-17-31)42-47(45,46)33-23-20-28(3)21-24-33/h5-21,23-24,27,29,34-35,37,42H,22,25-26H2,1-4H3/t29-,34-,35+,37+/m0/s1
InChIKeyPYRYKFBWIMIZDH-YWPSZOEZSA-N
XLogP8.71
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.87
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 10502502
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
4-methyl-N-[1-[4-[1-(4-methylbenzoyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 25042768
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
(2S)-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 102414995
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
2-[[1-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3399640
4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 4263217
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide
CID 10809381
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide (CID 11947528) is N-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](c2ccccc2)[C@@H](Cc2ccccc2)C(=O)n2nc3c(c2-c2ccccc2)[C@@H](C)CC[C@H]3C(C)C)cc1.
What is the InChIKey of N-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is PYRYKFBWIMIZDH-YWPSZOEZSA-N. The full InChI is InChI=1S/C40H43N3O3S/c1-27(2)34-25-22-29(4)36-38(34)41-43(39(36)32-18-12-7-13-19-32)40(44)35(26-30-14-8-5-9-15-30)37(31-16-10-6-11-17-31)42-47(45,46)33-23-20-28(3)21-24-33/h5-21,23-24,27,29,34-35,37,42H,22,25-26H2,1-4H3/t29-,34-,35+,37+/m0/s1.
What are the key properties of N-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide?
N-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 645.87 g/mol, XLogP of 8.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-benzyl-3-[(4S,7S)-4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]-3-oxo-1-phenylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11947528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).