N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C20H19N5O3S — CID 1093243

IUPACN-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc2nccnc2c1
InChIInChI=1S/C20H19N5O3S/c1-13(26)25-20(15-5-8-17-19(11-15)22-10-9-21-17)12-18(23-25)14-3-6-16(7-4-14)24-29(2,27)28/h3-11,20,24H,12H2,1-2H3/t20-/m0/s1
InChIKeyNLKRGNCKUGWQFA-FQEVSTJZSA-N
MW409.47 g/mol
LogP2.70
Rot. Bonds4

About N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 1093243) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID1093243
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC NameN-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc2nccnc2c1
InChIInChI=1S/C20H19N5O3S/c1-13(26)25-20(15-5-8-17-19(11-15)22-10-9-21-17)12-18(23-25)14-3-6-16(7-4-14)24-29(2,27)28/h3-11,20,24H,12H2,1-2H3/t20-/m0/s1
InChIKeyNLKRGNCKUGWQFA-FQEVSTJZSA-N
XLogP2.70
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

1-[5-(4-methylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42650673
N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081063
N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663990
N-[3-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40840629
1-[(3S)-5-(3-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 97092937
N-[2-(2-propanoyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl)phenyl]methanesulfonamide
CID 42649622
N-[4-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2981553
N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 8007212
1-[(3R)-5-(4-fluorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 42108887
N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71060306
N-[4-[(3R)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51609496
1-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 17497996

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 1093243) is N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc2nccnc2c1.
What is the InChIKey of N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is NLKRGNCKUGWQFA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-13(26)25-20(15-5-8-17-19(11-15)22-10-9-21-17)12-18(23-25)14-3-6-16(7-4-14)24-29(2,27)28/h3-11,20,24H,12H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 409.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 1093243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).