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

C18H20ClN3O5S2 — CID 169423201

IUPAC(2S)-4-(2-chloroacetyl)-N-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)cc1
InChIInChI=1S/C18H20ClN3O5S2/c1-27-14-4-2-13(3-5-14)20-18(24)16-11-21(17(23)10-19)7-8-22(16)29(25,26)15-6-9-28-12-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,20,24)/t16-/m0/s1
InChIKeyZGCQBTPOQDLBHI-INIZCTEOSA-N
MW457.96 g/mol
LogP1.84
Rot. Bonds6

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

(2S)-4-(2-chloroacetyl)-N-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (PubChem CID 169423201) has the molecular formula C18H20ClN3O5S2 and a molecular weight of 457.96 g/mol. Its IUPAC name is (2S)-4-(2-chloroacetyl)-N-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2-chloroacetyl)-N-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
PubChem CID169423201
Molecular FormulaC18H20ClN3O5S2
Molecular Weight457.96 g/mol
Exact Mass457.05
IUPAC Name(2S)-4-(2-chloroacetyl)-N-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)cc1
InChIInChI=1S/C18H20ClN3O5S2/c1-27-14-4-2-13(3-5-14)20-18(24)16-11-21(17(23)10-19)7-8-22(16)29(25,26)15-6-9-28-12-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,20,24)/t16-/m0/s1
InChIKeyZGCQBTPOQDLBHI-INIZCTEOSA-N
XLogP1.84
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-(2-chloroacetyl)-N-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-chloroacetyl)-N-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-(2-chloroacetyl)-N-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (CID 169423201) is (2S)-4-(2-chloroacetyl)-N-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(2-chloroacetyl)-N-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(2-chloroacetyl)-N-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is COc1ccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)cc1.
What is the InChIKey of (2S)-4-(2-chloroacetyl)-N-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is ZGCQBTPOQDLBHI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20ClN3O5S2/c1-27-14-4-2-13(3-5-14)20-18(24)16-11-21(17(23)10-19)7-8-22(16)29(25,26)15-6-9-28-12-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,20,24)/t16-/m0/s1.
What are the key properties of (2S)-4-(2-chloroacetyl)-N-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
(2S)-4-(2-chloroacetyl)-N-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 457.96 g/mol, XLogP of 1.84, 6 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-(4-methoxyphenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 169423201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).