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

C17H19ClN4O4S2 — CID 169423214

IUPAC(2S)-4-(2-chloroacetyl)-N-(pyridin-2-ylmethyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(NCc1ccccn1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C17H19ClN4O4S2/c18-9-16(23)21-6-7-22(28(25,26)14-4-8-27-12-14)15(11-21)17(24)20-10-13-3-1-2-5-19-13/h1-5,8,12,15H,6-7,9-11H2,(H,20,24)/t15-/m0/s1
InChIKeyONHLDSBQCBVYJW-HNNXBMFYSA-N
MW442.95 g/mol
LogP0.90
Rot. Bonds6

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

(2S)-4-(2-chloroacetyl)-N-(pyridin-2-ylmethyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (PubChem CID 169423214) has the molecular formula C17H19ClN4O4S2 and a molecular weight of 442.95 g/mol. Its IUPAC name is (2S)-4-(2-chloroacetyl)-N-(pyridin-2-ylmethyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2-chloroacetyl)-N-(pyridin-2-ylmethyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
PubChem CID169423214
Molecular FormulaC17H19ClN4O4S2
Molecular Weight442.95 g/mol
Exact Mass442.05
IUPAC Name(2S)-4-(2-chloroacetyl)-N-(pyridin-2-ylmethyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(NCc1ccccn1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C17H19ClN4O4S2/c18-9-16(23)21-6-7-22(28(25,26)14-4-8-27-12-14)15(11-21)17(24)20-10-13-3-1-2-5-19-13/h1-5,8,12,15H,6-7,9-11H2,(H,20,24)/t15-/m0/s1
InChIKeyONHLDSBQCBVYJW-HNNXBMFYSA-N
XLogP0.90
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-chloroacetyl)-N-(pyridin-2-ylmethyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-(2-chloroacetyl)-N-(pyridin-2-ylmethyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (CID 169423214) is (2S)-4-(2-chloroacetyl)-N-(pyridin-2-ylmethyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(2-chloroacetyl)-N-(pyridin-2-ylmethyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(2-chloroacetyl)-N-(pyridin-2-ylmethyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is O=C(NCc1ccccn1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1.
What is the InChIKey of (2S)-4-(2-chloroacetyl)-N-(pyridin-2-ylmethyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is ONHLDSBQCBVYJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19ClN4O4S2/c18-9-16(23)21-6-7-22(28(25,26)14-4-8-27-12-14)15(11-21)17(24)20-10-13-3-1-2-5-19-13/h1-5,8,12,15H,6-7,9-11H2,(H,20,24)/t15-/m0/s1.
What are the key properties of (2S)-4-(2-chloroacetyl)-N-(pyridin-2-ylmethyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
(2S)-4-(2-chloroacetyl)-N-(pyridin-2-ylmethyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 442.95 g/mol, XLogP of 0.90, 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-(pyridin-2-ylmethyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 169423214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).