N-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide

C21H28ClN5O3S — CID 53108196

IUPACN-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide
SMILESCCCCN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)cnc1N1CCNCC1
InChIInChI=1S/C21H28ClN5O3S/c1-3-4-11-26(2)21(28)19-14-17(15-24-20(19)27-12-9-23-10-13-27)25-31(29,30)18-7-5-16(22)6-8-18/h5-8,14-15,23,25H,3-4,9-13H2,1-2H3
InChIKeyADXFWXJEUWHXIS-UHFFFAOYSA-N
MW466.01 g/mol
LogP2.82
Rot. Bonds8

About N-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide

N-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide (PubChem CID 53108196) has the molecular formula C21H28ClN5O3S and a molecular weight of 466.01 g/mol. Its IUPAC name is N-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide
PubChem CID53108196
Molecular FormulaC21H28ClN5O3S
Molecular Weight466.01 g/mol
Exact Mass465.16
IUPAC NameN-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide
SMILESCCCCN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)cnc1N1CCNCC1
InChIInChI=1S/C21H28ClN5O3S/c1-3-4-11-26(2)21(28)19-14-17(15-24-20(19)27-12-9-23-10-13-27)25-31(29,30)18-7-5-16(22)6-8-18/h5-8,14-15,23,25H,3-4,9-13H2,1-2H3
InChIKeyADXFWXJEUWHXIS-UHFFFAOYSA-N
XLogP2.82
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide?
The IUPAC name of N-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide (CID 53108196) is N-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide is CCCCN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)cnc1N1CCNCC1.
What is the InChIKey of N-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide?
The InChIKey is ADXFWXJEUWHXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O3S/c1-3-4-11-26(2)21(28)19-14-17(15-24-20(19)27-12-9-23-10-13-27)25-31(29,30)18-7-5-16(22)6-8-18/h5-8,14-15,23,25H,3-4,9-13H2,1-2H3.
What are the key properties of N-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide?
N-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide has a molecular weight of 466.01 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(4-chlorophenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 53108196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).