N-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide

C23H27N3O3S — CID 10502502

IUPACN-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide
SMILESCC[C@H](C(=O)n1nc(C)cc1C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H27N3O3S/c1-5-21(23(27)26-18(4)15-17(3)24-26)22(19-9-7-6-8-10-19)25-30(28,29)20-13-11-16(2)12-14-20/h6-15,21-22,25H,5H2,1-4H3/t21-,22-/m0/s1
InChIKeyJVUYHCWLWITAIL-VXKWHMMOSA-N
MW425.55 g/mol
LogP4.19
Rot. Bonds7

About N-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide

N-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide (PubChem CID 10502502) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide
PubChem CID10502502
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide
SMILESCC[C@H](C(=O)n1nc(C)cc1C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H27N3O3S/c1-5-21(23(27)26-18(4)15-17(3)24-26)22(19-9-7-6-8-10-19)25-30(28,29)20-13-11-16(2)12-14-20/h6-15,21-22,25H,5H2,1-4H3/t21-,22-/m0/s1
InChIKeyJVUYHCWLWITAIL-VXKWHMMOSA-N
XLogP4.19
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
CID 87738229
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
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
(2S,3R)-2-hydroxy-N,N-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 15364003
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789
2-hydroxy-N,N-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 11013907
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide (CID 10502502) is N-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide is CC[C@H](C(=O)n1nc(C)cc1C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide?
The InChIKey is JVUYHCWLWITAIL-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-5-21(23(27)26-18(4)15-17(3)24-26)22(19-9-7-6-8-10-19)25-30(28,29)20-13-11-16(2)12-14-20/h6-15,21-22,25H,5H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of N-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide?
N-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide has a molecular weight of 425.55 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10502502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).