(2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide

C17H18ClN3O4S2 — CID 169423192

IUPAC(2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C17H18ClN3O4S2/c18-10-16(22)20-7-8-21(27(24,25)14-6-9-26-12-14)15(11-20)17(23)19-13-4-2-1-3-5-13/h1-6,9,12,15H,7-8,10-11H2,(H,19,23)/t15-/m0/s1
InChIKeyQJCSIVXCJCJLPY-HNNXBMFYSA-N
MW427.94 g/mol
LogP1.83
Rot. Bonds5

About (2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide

(2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (PubChem CID 169423192) has the molecular formula C17H18ClN3O4S2 and a molecular weight of 427.94 g/mol. Its IUPAC name is (2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
PubChem CID169423192
Molecular FormulaC17H18ClN3O4S2
Molecular Weight427.94 g/mol
Exact Mass427.04
IUPAC Name(2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C17H18ClN3O4S2/c18-10-16(22)20-7-8-21(27(24,25)14-6-9-26-12-14)15(11-20)17(23)19-13-4-2-1-3-5-13/h1-6,9,12,15H,7-8,10-11H2,(H,19,23)/t15-/m0/s1
InChIKeyQJCSIVXCJCJLPY-HNNXBMFYSA-N
XLogP1.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 51.83
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

(2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423205
(2S)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423194
(2R)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423195
(2S)-4-(2-chloroacetyl)-N-naphthalen-2-yl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423199
(2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423202
(2R)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423207
N-Phenyl-2-{[4-(piperidine-1-sulfonyl)-benzenesulfonyl]-thiophen-2-ylmethyl-amino}-acetamide
CID 1435696
N-(4-sulfamoylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2526433
2-[(4-Cyclohexylsulfamoyl-benzenesulfonyl)-thiophen-2-ylmethyl-amino]-N-phenyl-acetamide
CID 3202196
2-{[4-(2-Methyl-piperidine-1-sulfonyl)-benzenesulfonyl]-thiophen-2-ylmethyl-amino}-N-phenyl-acetamide
CID 3202200
N-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 15987762
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 15987763

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (CID 169423192) is (2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1.
What is the InChIKey of (2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is QJCSIVXCJCJLPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S2/c18-10-16(22)20-7-8-21(27(24,25)14-6-9-26-12-14)15(11-20)17(23)19-13-4-2-1-3-5-13/h1-6,9,12,15H,7-8,10-11H2,(H,19,23)/t15-/m0/s1.
What are the key properties of (2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
(2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 169423192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).