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

C24H25N3O5S2 — CID 99796410

IUPACN-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCOc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H25N3O5S2/c1-3-32-21-12-8-10-19(16-21)24-17-23(18-9-7-11-20(15-18)26-33(2,28)29)25-27(24)34(30,31)22-13-5-4-6-14-22/h4-16,24,26H,3,17H2,1-2H3/t24-/m0/s1
InChIKeyYLPSFHWXXAMCOM-DEOSSOPVSA-N
MW499.61 g/mol
LogP4.00
Rot. Bonds8

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

N-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 99796410) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID99796410
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC NameN-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCOc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H25N3O5S2/c1-3-32-21-12-8-10-19(16-21)24-17-23(18-9-7-11-20(15-18)26-33(2,28)29)25-27(24)34(30,31)22-13-5-4-6-14-22/h4-16,24,26H,3,17H2,1-2H3/t24-/m0/s1
InChIKeyYLPSFHWXXAMCOM-DEOSSOPVSA-N
XLogP4.00
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71847888
N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 96543170
N-[3-[(3R)-3-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543179
N-[3-[2-(4-methoxyphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 44885228
N-[3-[(3R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043538
N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653462
N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543106
N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4113904
N-[3-[(3R)-2-(3-fluorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99801351
N-[3-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-(2-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043579
5-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 86820197
N-[3-[(3S)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081247

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 99796410) is N-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CCOc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is YLPSFHWXXAMCOM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-3-32-21-12-8-10-19(16-21)24-17-23(18-9-7-11-20(15-18)26-33(2,28)29)25-27(24)34(30,31)22-13-5-4-6-14-22/h4-16,24,26H,3,17H2,1-2H3/t24-/m0/s1.
What are the key properties of N-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 499.61 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 99796410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).