N-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

C19H23N3O4S2 — CID 7081233

IUPACN-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3ccccc3C)C2)cc1
InChIInChI=1S/C19H23N3O4S2/c1-4-28(25,26)21-16-11-9-15(10-12-16)18-13-19(22(20-18)27(3,23)24)17-8-6-5-7-14(17)2/h5-12,19,21H,4,13H2,1-3H3/t19-/m0/s1
InChIKeyJTMOKSHGWZKOFR-IBGZPJMESA-N
MW421.54 g/mol
LogP2.87
Rot. Bonds6

About N-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

N-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 7081233) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID7081233
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC NameN-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3ccccc3C)C2)cc1
InChIInChI=1S/C19H23N3O4S2/c1-4-28(25,26)21-16-11-9-15(10-12-16)18-13-19(22(20-18)27(3,23)24)17-8-6-5-7-14(17)2/h5-12,19,21H,4,13H2,1-3H3/t19-/m0/s1
InChIKeyJTMOKSHGWZKOFR-IBGZPJMESA-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-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 992109
N-[4-[2-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 2984709
N-[4-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-(2-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043485
N-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 3603028
N-[4-[3-(2-methylphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 43834713
N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71848048
N-[3-[(3R)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 7081257
N-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41058526
(3R)-3-(2-methoxyphenyl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 703901
N-[3-[(3R)-3-(2-methylphenyl)-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40989108
N-[4-[(3R)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081210
N-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 95789508

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 7081233) is N-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3ccccc3C)C2)cc1.
What is the InChIKey of N-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is JTMOKSHGWZKOFR-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-4-28(25,26)21-16-11-9-15(10-12-16)18-13-19(22(20-18)27(3,23)24)17-8-6-5-7-14(17)2/h5-12,19,21H,4,13H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide 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-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 7081233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).