N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C18H19N3O6S2 — CID 1093229

IUPACN-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C18H19N3O6S2/c1-28(22,23)20-14-6-3-12(4-7-14)15-10-16(21(19-15)29(2,24)25)13-5-8-17-18(9-13)27-11-26-17/h3-9,16,20H,10-11H2,1-2H3/t16-/m1/s1
InChIKeyOSMAHQXNBUFMMA-MRXNPFEDSA-N
MW437.50 g/mol
LogP1.90
Rot. Bonds5

About N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 1093229) has the molecular formula C18H19N3O6S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID1093229
Molecular FormulaC18H19N3O6S2
Molecular Weight437.50 g/mol
Exact Mass437.07
IUPAC NameN-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C18H19N3O6S2/c1-28(22,23)20-14-6-3-12(4-7-14)15-10-16(21(19-15)29(2,24)25)13-5-8-17-18(9-13)27-11-26-17/h3-9,16,20H,10-11H2,1-2H3/t16-/m1/s1
InChIKeyOSMAHQXNBUFMMA-MRXNPFEDSA-N
XLogP1.90
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 7480712
N-[4-[(3R)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081210
N-[4-[(3S)-3-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049263
3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 3163685
N-[3-[(3R)-3-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081242
N-[3-[(3S)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081247
N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71060306
N-[4-[2-acetyl-3-(1,3-benzodioxol-5-yl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71618766
N-[4-[(3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049319
N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71848048
2-[(3S)-5-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 100660582
N-[4-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99801397

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 1093229) is N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is OSMAHQXNBUFMMA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19N3O6S2/c1-28(22,23)20-14-6-3-12(4-7-14)15-10-16(21(19-15)29(2,24)25)13-5-8-17-18(9-13)27-11-26-17/h3-9,16,20H,10-11H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 437.50 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 1093229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).