N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C23H23N3O4S2 — CID 71847888

IUPACN-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCc1cccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H23N3O4S2/c1-17-8-6-10-19(14-17)23-16-22(18-9-7-11-20(15-18)25-31(2,27)28)24-26(23)32(29,30)21-12-4-3-5-13-21/h3-15,23,25H,16H2,1-2H3
InChIKeyROMNIATVDQZVES-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.91
Rot. Bonds6

About N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 71847888) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID71847888
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC NameN-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCc1cccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H23N3O4S2/c1-17-8-6-10-19(14-17)23-16-22(18-9-7-11-20(15-18)25-31(2,27)28)24-26(23)32(29,30)21-12-4-3-5-13-21/h3-15,23,25H,16H2,1-2H3
InChIKeyROMNIATVDQZVES-UHFFFAOYSA-N
XLogP3.91
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543106
N-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99796410
N-[3-[(3R)-2-(3-fluorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99801351
N-[3-[(3R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043538
N-[3-[(3R)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 124886272
N-[3-[(3S)-2-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043581
N-[3-[2-(4-methoxyphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 44885228
N-[3-[(3S)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081247
N-[3-[2-(3-chlorophenyl)sulfonyl-3-(2-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 119038794
N-[3-[(3S)-3-(2-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043565
N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653462
N-[3-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-(2-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043579

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 71847888) is N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is Cc1cccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is ROMNIATVDQZVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-17-8-6-10-19(14-17)23-16-22(18-9-7-11-20(15-18)25-31(2,27)28)24-26(23)32(29,30)21-12-4-3-5-13-21/h3-15,23,25H,16H2,1-2H3.
What are the key properties of N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 469.59 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 71847888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).