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

C16H16ClN3O3S2 — CID 30886618

IUPACN-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCl)[C@@H](c3cccs3)C2)c1
InChIInChI=1S/C16H16ClN3O3S2/c1-25(22,23)19-12-5-2-4-11(8-12)13-9-14(15-6-3-7-24-15)20(18-13)16(21)10-17/h2-8,14,19H,9-10H2,1H3/t14-/m1/s1
InChIKeyUUHACYFZKZMLBG-CQSZACIVSA-N
MW397.91 g/mol
LogP3.04
Rot. Bonds5

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

N-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 30886618) has the molecular formula C16H16ClN3O3S2 and a molecular weight of 397.91 g/mol. Its IUPAC name is N-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID30886618
Molecular FormulaC16H16ClN3O3S2
Molecular Weight397.91 g/mol
Exact Mass397.03
IUPAC NameN-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCl)[C@@H](c3cccs3)C2)c1
InChIInChI=1S/C16H16ClN3O3S2/c1-25(22,23)19-12-5-2-4-11(8-12)13-9-14(15-6-3-7-24-15)20(18-13)16(21)10-17/h2-8,14,19H,9-10H2,1H3/t14-/m1/s1
InChIKeyUUHACYFZKZMLBG-CQSZACIVSA-N
XLogP3.04
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40942906
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N-[3-[(3R)-3-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
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CID 4569416
N-[3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40819667
N-[3-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043587
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
N-[3-[3-(2-chloro-6-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2983096
N-[3-[(3R)-3-(3-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081182
N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 96543092
N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 119040917
N-[3-[(3S)-3-(2-ethoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043951

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 30886618) is N-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCl)[C@@H](c3cccs3)C2)c1.
What is the InChIKey of N-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is UUHACYFZKZMLBG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16ClN3O3S2/c1-25(22,23)19-12-5-2-4-11(8-12)13-9-14(15-6-3-7-24-15)20(18-13)16(21)10-17/h2-8,14,19H,9-10H2,1H3/t14-/m1/s1.
What are the key properties of N-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 397.91 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-2-(2-chloroacetyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 30886618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).