N-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

C17H19N3O3S2 — CID 99801608

IUPACN-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(C(C)=O)[C@H](c3ccsc3)C2)cc1
InChIInChI=1S/C17H19N3O3S2/c1-3-25(22,23)19-15-6-4-13(5-7-15)16-10-17(14-8-9-24-11-14)20(18-16)12(2)21/h4-9,11,17,19H,3,10H2,1-2H3/t17-/m0/s1
InChIKeyNPUJVTLHKIQZGR-KRWDZBQOSA-N
MW377.49 g/mol
LogP3.21
Rot. Bonds5

About N-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

N-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 99801608) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID99801608
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC NameN-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(C(C)=O)[C@H](c3ccsc3)C2)cc1
InChIInChI=1S/C17H19N3O3S2/c1-3-25(22,23)19-15-6-4-13(5-7-15)16-10-17(14-8-9-24-11-14)20(18-16)12(2)21/h4-9,11,17,19H,3,10H2,1-2H3/t17-/m0/s1
InChIKeyNPUJVTLHKIQZGR-KRWDZBQOSA-N
XLogP3.21
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99801567
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)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 1264721
N-[3-[(3S)-2-acetyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543228
N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081063
1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 99801479
1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 91653454
N-[4-[(3R)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043898
N-[3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543036
N-[4-[(3R)-2-(furan-2-carbonyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 97100111
N-[4-[(3R)-3-(3-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543177
N-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 3603028

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 99801608) is N-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C2=NN(C(C)=O)[C@H](c3ccsc3)C2)cc1.
What is the InChIKey of N-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is NPUJVTLHKIQZGR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-3-25(22,23)19-15-6-4-13(5-7-15)16-10-17(14-8-9-24-11-14)20(18-16)12(2)21/h4-9,11,17,19H,3,10H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 377.49 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 99801608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).