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

C20H25N3O6S2 — CID 992072

IUPACN-[3-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H25N3O6S2/c1-5-31(26,27)23-18(15-9-10-19(28-2)20(12-15)29-3)13-17(21-23)14-7-6-8-16(11-14)22-30(4,24)25/h6-12,18,22H,5,13H2,1-4H3/t18-/m1/s1
InChIKeyVRMVAIGWLYCLFM-GOSISDBHSA-N
MW467.57 g/mol
LogP2.58
Rot. Bonds8

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

N-[3-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 992072) has the molecular formula C20H25N3O6S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[3-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID992072
Molecular FormulaC20H25N3O6S2
Molecular Weight467.57 g/mol
Exact Mass467.12
IUPAC NameN-[3-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H25N3O6S2/c1-5-31(26,27)23-18(15-9-10-19(28-2)20(12-15)29-3)13-17(21-23)14-7-6-8-16(11-14)22-30(4,24)25/h6-12,18,22H,5,13H2,1-4H3/t18-/m1/s1
InChIKeyVRMVAIGWLYCLFM-GOSISDBHSA-N
XLogP2.58
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 96543170
N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4113904
N-[3-[(3R)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 27655971
N-[3-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 27655974
N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 16800710
N-[3-[(3R)-3-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081242
N-[4-[3-(2,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71916495
N-[3-[(3S)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081247
N-[3-[(3R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043538
N-[4-[(3R)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51609496
N-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 3488456
N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653462

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 992072) is N-[3-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[3-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is VRMVAIGWLYCLFM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N3O6S2/c1-5-31(26,27)23-18(15-9-10-19(28-2)20(12-15)29-3)13-17(21-23)14-7-6-8-16(11-14)22-30(4,24)25/h6-12,18,22H,5,13H2,1-4H3/t18-/m1/s1.
What are the key properties of N-[3-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 467.57 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 992072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).