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

C18H17ClN4O4S2 — CID 169423202

IUPAC(2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESN#Cc1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1
InChIInChI=1S/C18H17ClN4O4S2/c19-9-17(24)22-5-6-23(29(26,27)15-4-7-28-12-15)16(11-22)18(25)21-14-3-1-2-13(8-14)10-20/h1-4,7-8,12,16H,5-6,9,11H2,(H,21,25)/t16-/m0/s1
InChIKeyQDTLQUPEAQRKMK-INIZCTEOSA-N
MW452.95 g/mol
LogP1.70
Rot. Bonds5

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

(2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (PubChem CID 169423202) has the molecular formula C18H17ClN4O4S2 and a molecular weight of 452.95 g/mol. Its IUPAC name is (2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
PubChem CID169423202
Molecular FormulaC18H17ClN4O4S2
Molecular Weight452.95 g/mol
Exact Mass452.04
IUPAC Name(2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESN#Cc1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1
InChIInChI=1S/C18H17ClN4O4S2/c19-9-17(24)22-5-6-23(29(26,27)15-4-7-28-12-15)16(11-22)18(25)21-14-3-1-2-13(8-14)10-20/h1-4,7-8,12,16H,5-6,9,11H2,(H,21,25)/t16-/m0/s1
InChIKeyQDTLQUPEAQRKMK-INIZCTEOSA-N
XLogP1.70
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423192
(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
(2R)-N-benzyl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423207
N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]thiophene-2-sulfonamide
CID 16286672
(2S)-4-(2-chloroacetyl)-N-(2,6-dimethylphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423200
2-chloro-1-[(3S)-3-(4-phenylpiperazine-1-carbonyl)-4-thiophen-3-ylsulfonylpiperazin-1-yl]ethanone
CID 169423208
N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide
CID 15995654
N1-(2-cyanophenyl)-N2-((1-(thiophen-2-ylsulfonyl)pyrrolidin-2-yl)methyl)oxalamide
CID 18574874
(2S)-N-(4-ethylphenyl)-2-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propanamide
CID 40099436

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (CID 169423202) is (2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is N#Cc1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1.
What is the InChIKey of (2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is QDTLQUPEAQRKMK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17ClN4O4S2/c19-9-17(24)22-5-6-23(29(26,27)15-4-7-28-12-15)16(11-22)18(25)21-14-3-1-2-13(8-14)10-20/h1-4,7-8,12,16H,5-6,9,11H2,(H,21,25)/t16-/m0/s1.
What are the key properties of (2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
(2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 452.95 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-chloroacetyl)-N-(3-cyanophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 169423202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).