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

C23H27N3O3S — CID 986595

IUPACN-[(1S,2R)-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-/m1/s1
InChIKeyJVUYHCWLWITAIL-FGZHOGPDSA-N
MW425.55 g/mol
LogP4.19
Rot. Bonds7

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

N-[(1S,2R)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide (PubChem CID 986595) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[(1S,2R)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide
PubChem CID986595
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[(1S,2R)-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-/m1/s1
InChIKeyJVUYHCWLWITAIL-FGZHOGPDSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2R)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide (CID 986595) is N-[(1S,2R)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2R)-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-[(1S,2R)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide?
The InChIKey is JVUYHCWLWITAIL-FGZHOGPDSA-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-/m1/s1.
What are the key properties of N-[(1S,2R)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide?
N-[(1S,2R)-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-[(1S,2R)-2-(3,5-dimethylpyrazole-1-carbonyl)-1-phenylbutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 986595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).