(2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide

C24H24ClN3O4S2 — CID 169423191

IUPAC(2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C24H24ClN3O4S2/c25-15-22(29)27-12-13-28(34(31,32)20-11-14-33-17-20)21(16-27)24(30)26-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-11,14,17,21,23H,12-13,15-16H2,(H,26,30)/t21-/m1/s1
InChIKeyXEIZQFLTSWNMGR-OAQYLSRUSA-N
MW518.06 g/mol
LogP3.09
Rot. Bonds7

About (2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide

(2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (PubChem CID 169423191) has the molecular formula C24H24ClN3O4S2 and a molecular weight of 518.06 g/mol. Its IUPAC name is (2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
PubChem CID169423191
Molecular FormulaC24H24ClN3O4S2
Molecular Weight518.06 g/mol
Exact Mass517.09
IUPAC Name(2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1
InChIInChI=1S/C24H24ClN3O4S2/c25-15-22(29)27-12-13-28(34(31,32)20-11-14-33-17-20)21(16-27)24(30)26-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-11,14,17,21,23H,12-13,15-16H2,(H,26,30)/t21-/m1/s1
InChIKeyXEIZQFLTSWNMGR-OAQYLSRUSA-N
XLogP3.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.06
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide (CID 169423191) is (2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1.
What is the InChIKey of (2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is XEIZQFLTSWNMGR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24ClN3O4S2/c25-15-22(29)27-12-13-28(34(31,32)20-11-14-33-17-20)21(16-27)24(30)26-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-11,14,17,21,23H,12-13,15-16H2,(H,26,30)/t21-/m1/s1.
What are the key properties of (2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide?
(2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 518.06 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzhydryl-4-(2-chloroacetyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 169423191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).