(2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide

C27H28N4O3S — CID 24617685

IUPAC(2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C27H28N4O3S/c1-20-13-15-25(16-14-20)35(33,34)30-21(2)27(32)28-17-24-19-31(18-22-9-5-3-6-10-22)29-26(24)23-11-7-4-8-12-23/h3-16,19,21,30H,17-18H2,1-2H3,(H,28,32)/t21-/m0/s1
InChIKeyKOLQSDJEEXLNQG-NRFANRHFSA-N
MW488.61 g/mol
LogP3.89
Rot. Bonds9

About (2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide

(2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide (PubChem CID 24617685) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is (2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
PubChem CID24617685
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name(2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C27H28N4O3S/c1-20-13-15-25(16-14-20)35(33,34)30-21(2)27(32)28-17-24-19-31(18-22-9-5-3-6-10-22)29-26(24)23-11-7-4-8-12-23/h3-16,19,21,30H,17-18H2,1-2H3,(H,28,32)/t21-/m0/s1
InChIKeyKOLQSDJEEXLNQG-NRFANRHFSA-N
XLogP3.89
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-methoxypropanamide
CID 51966415
2-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-methylbutanamide
CID 24610533
4-acetyl-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 16588340
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide
CID 23246044
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)sulfonylacetamide
CID 24617701
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 87040272
(3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide
CID 25470117
3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide
CID 24610653
N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 2947130
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 17454174
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 26117299
(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide (CID 24617685) is (2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide?
The InChIKey is KOLQSDJEEXLNQG-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-20-13-15-25(16-14-20)35(33,34)30-21(2)27(32)28-17-24-19-31(18-22-9-5-3-6-10-22)29-26(24)23-11-7-4-8-12-23/h3-16,19,21,30H,17-18H2,1-2H3,(H,28,32)/t21-/m0/s1.
What are the key properties of (2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide?
(2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide has a molecular weight of 488.61 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 24617685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).