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

C25H27N3O4S2 — CID 96543106

IUPACN-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cccc(C)c3)C2)c1
InChIInChI=1S/C25H27N3O4S2/c1-4-33(29,30)27-22-10-6-8-20(16-22)24-17-25(21-9-5-7-19(3)15-21)28(26-24)34(31,32)23-13-11-18(2)12-14-23/h5-16,25,27H,4,17H2,1-3H3/t25-/m0/s1
InChIKeyMTGMUJOGBGADAF-VWLOTQADSA-N
MW497.64 g/mol
LogP4.61
Rot. Bonds7

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

N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 96543106) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID96543106
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC NameN-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cccc(C)c3)C2)c1
InChIInChI=1S/C25H27N3O4S2/c1-4-33(29,30)27-22-10-6-8-20(16-22)24-17-25(21-9-5-7-19(3)15-21)28(26-24)34(31,32)23-13-11-18(2)12-14-23/h5-16,25,27H,4,17H2,1-3H3/t25-/m0/s1
InChIKeyMTGMUJOGBGADAF-VWLOTQADSA-N
XLogP4.61
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3R)-3-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543179
N-[4-[2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71848044
N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71847888
N-[3-[(3S)-3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043621
N-[3-[(3R)-3-(furan-2-yl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043630
N-[3-[(3R)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 7081257
N-[3-[(3S)-2-acetyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543228
N-[3-[(3S)-2-(2-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 124886579
N-[3-[(3R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043538
N-[3-[(3S)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043643
N-[4-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043435
N-[4-[(3R)-2-(4-fluorophenyl)sulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543097

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 96543106) is N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cccc(C)c3)C2)c1.
What is the InChIKey of N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is MTGMUJOGBGADAF-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-4-33(29,30)27-22-10-6-8-20(16-22)24-17-25(21-9-5-7-19(3)15-21)28(26-24)34(31,32)23-13-11-18(2)12-14-23/h5-16,25,27H,4,17H2,1-3H3/t25-/m0/s1.
What are the key properties of N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 497.64 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 96543106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).