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

C19H23N3O4S2 — CID 3554496

IUPACN-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccc(C)cc1
InChIInChI=1S/C19H23N3O4S2/c1-4-28(25,26)22-19(15-10-8-14(2)9-11-15)13-18(20-22)16-6-5-7-17(12-16)21-27(3,23)24/h5-12,19,21H,4,13H2,1-3H3
InChIKeyXBCXAYNKUZJXSU-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.87
Rot. Bonds6

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

N-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 3554496) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID3554496
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC NameN-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccc(C)cc1
InChIInChI=1S/C19H23N3O4S2/c1-4-28(25,26)22-19(15-10-8-14(2)9-11-15)13-18(20-22)16-6-5-7-17(12-16)21-27(3,23)24/h5-12,19,21H,4,13H2,1-3H3
InChIKeyXBCXAYNKUZJXSU-UHFFFAOYSA-N
XLogP2.87
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-{3-[1-(phenylsulfonyl)-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}ethanesulfonamide
CID 2964794
N-{3-[1-(ethanesulfonyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methanesulfonamide
CID 4092145
N-(3-(1-(methylsulfonyl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide
CID 4230964
N-[3-(2-methylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
CID 4248778
N-(3-(1-(methylsulfonyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)ethanesulfonamide
CID 4354036
N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]ethanesulfonamide
CID 4463546
N-(3-(1-(ethylsulfonyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenyl)ethanesulfonamide
CID 4463579
N-[4-(2-methylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
CID 4571186
N-[3-(2-ethylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
CID 4623219
N-[4-(2-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
CID 5019487
N-{3-[1-(phenylsulfonyl)-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methanesulfonamide
CID 2979387
N-(4-(5-(2-fluorophenyl)-1-(propylsulfonyl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide
CID 5054109

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 3554496) is N-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccc(C)cc1.
What is the InChIKey of N-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is XBCXAYNKUZJXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-4-28(25,26)22-19(15-10-8-14(2)9-11-15)13-18(20-22)16-6-5-7-17(12-16)21-27(3,23)24/h5-12,19,21H,4,13H2,1-3H3.
What are the key properties of N-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 421.54 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-ethylsulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3554496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).