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

C19H19N3O5S — CID 71618766

IUPACN-[4-[2-acetyl-3-(1,3-benzodioxol-5-yl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1NC(c2ccc(NS(C)(=O)=O)cc2)=CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O5S/c1-12(23)22-17(14-5-8-18-19(9-14)27-11-26-18)10-16(20-22)13-3-6-15(7-4-13)21-28(2,24)25/h3-10,17,20-21H,11H2,1-2H3
InChIKeyXCVLNHYXCCAWFJ-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.24
Rot. Bonds4

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

N-[4-[2-acetyl-3-(1,3-benzodioxol-5-yl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 71618766) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(1,3-benzodioxol-5-yl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-3-(1,3-benzodioxol-5-yl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID71618766
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC NameN-[4-[2-acetyl-3-(1,3-benzodioxol-5-yl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1NC(c2ccc(NS(C)(=O)=O)cc2)=CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O5S/c1-12(23)22-17(14-5-8-18-19(9-14)27-11-26-18)10-16(20-22)13-3-6-15(7-4-13)21-28(2,24)25/h3-10,17,20-21H,11H2,1-2H3
InChIKeyXCVLNHYXCCAWFJ-UHFFFAOYSA-N
XLogP2.24
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71618764
N-[4-[(3R)-3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 1093229
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 38205496
N-[4-[2-(furan-2-carbonyl)-3-(2-hydroxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71618619
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315
N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 2788662
2-(1,3-benzodioxol-5-yl)-4-(4-methylanilino)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 4693509
N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide
CID 53110526
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-(furan-2-carbonyl)-3-(4-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71617915
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide
CID 110412787
N-[4-(2,3-dihydro-1H-pyrazol-5-yl)phenyl]methanesulfonamide
CID 163921898

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-3-(1,3-benzodioxol-5-yl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-acetyl-3-(1,3-benzodioxol-5-yl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 71618766) is N-[4-[2-acetyl-3-(1,3-benzodioxol-5-yl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-3-(1,3-benzodioxol-5-yl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-3-(1,3-benzodioxol-5-yl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CC(=O)N1NC(c2ccc(NS(C)(=O)=O)cc2)=CC1c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[2-acetyl-3-(1,3-benzodioxol-5-yl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is XCVLNHYXCCAWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-12(23)22-17(14-5-8-18-19(9-14)27-11-26-18)10-16(20-22)13-3-6-15(7-4-13)21-28(2,24)25/h3-10,17,20-21H,11H2,1-2H3.
What are the key properties of N-[4-[2-acetyl-3-(1,3-benzodioxol-5-yl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[2-acetyl-3-(1,3-benzodioxol-5-yl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 401.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-3-(1,3-benzodioxol-5-yl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 71618766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).