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

C17H17ClFN3O4S2 — CID 169423205

IUPAC(2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C17H17ClFN3O4S2/c18-9-16(23)21-6-7-22(28(25,26)14-5-8-27-11-14)15(10-21)17(24)20-13-3-1-12(19)2-4-13/h1-5,8,11,15H,6-7,9-10H2,(H,20,24)/t15-/m0/s1
InChIKeyFWXCGJUJSMEFQY-HNNXBMFYSA-N
MW445.93 g/mol
LogP1.97
Rot. Bonds5

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

(2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (PubChem CID 169423205) has the molecular formula C17H17ClFN3O4S2 and a molecular weight of 445.93 g/mol. Its IUPAC name is (2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
PubChem CID169423205
Molecular FormulaC17H17ClFN3O4S2
Molecular Weight445.93 g/mol
Exact Mass445.03
IUPAC Name(2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C17H17ClFN3O4S2/c18-9-16(23)21-6-7-22(28(25,26)14-5-8-27-11-14)15(10-21)17(24)20-13-3-1-12(19)2-4-13/h1-5,8,11,15H,6-7,9-10H2,(H,20,24)/t15-/m0/s1
InChIKeyFWXCGJUJSMEFQY-HNNXBMFYSA-N
XLogP1.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 51.97
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-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423192
(2R)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423195
(2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423202
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-(2-Methyl-piperidine-1-sulfonyl)-benzenesulfonyl]-thiophen-2-ylmethyl-amino}-N-phenyl-acetamide
CID 3202200
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 15987763
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
CID 16189251
CID 16195177
CID 16195177
N-[4-[[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]sulfamoyl]phenyl]acetamide
CID 16288839
N-(2-chloro-4-fluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 16331852
N-(2-((4-(2-fluorophenyl)piperazin-1-yl)sulfonyl)ethyl)-2-(thiophen-2-yl)acetamide
CID 18565393

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (CID 169423205) is (2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is O=C(Nc1ccc(F)cc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1.
What is the InChIKey of (2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is FWXCGJUJSMEFQY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17ClFN3O4S2/c18-9-16(23)21-6-7-22(28(25,26)14-5-8-27-11-14)15(10-21)17(24)20-13-3-1-12(19)2-4-13/h1-5,8,11,15H,6-7,9-10H2,(H,20,24)/t15-/m0/s1.
What are the key properties of (2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
(2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 445.93 g/mol, XLogP of 1.97, 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-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 169423205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).