N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide

C22H31N5O3S — CID 50828246

IUPACN-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide
SMILESCCC(C)NC(=O)c1cnc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C22H31N5O3S/c1-5-17(4)25-22(28)18-13-20(21(24-14-18)27-10-8-23-9-11-27)26-31(29,30)19-7-6-15(2)16(3)12-19/h6-7,12-14,17,23,26H,5,8-11H2,1-4H3,(H,25,28)
InChIKeyHCYIAMWXIZJPKJ-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.44
Rot. Bonds7

About N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide

N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide (PubChem CID 50828246) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide
PubChem CID50828246
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC NameN-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide
SMILESCCC(C)NC(=O)c1cnc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C22H31N5O3S/c1-5-17(4)25-22(28)18-13-20(21(24-14-18)27-10-8-23-9-11-27)26-31(29,30)19-7-6-15(2)16(3)12-19/h6-7,12-14,17,23,26H,5,8-11H2,1-4H3,(H,25,28)
InChIKeyHCYIAMWXIZJPKJ-UHFFFAOYSA-N
XLogP2.44
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 50822883
N-[(2S)-butan-2-yl]-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872260
N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872261
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide
CID 46333780
N-butan-2-yl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333644
N-butan-2-yl-5-[(4-chlorophenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53010553
N-[(2R)-butan-2-yl]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872291
5-[(4-fluorophenyl)sulfonylamino]-N-(3-methoxypropyl)-6-piperazin-1-ylpyridine-3-carboxamide
CID 50828223
N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108341
N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872300
N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333635
N-[(2R)-butan-2-yl]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 95086227

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide?
The IUPAC name of N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide (CID 50828246) is N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide is CCC(C)NC(=O)c1cnc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide?
The InChIKey is HCYIAMWXIZJPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-5-17(4)25-22(28)18-13-20(21(24-14-18)27-10-8-23-9-11-27)26-31(29,30)19-7-6-15(2)16(3)12-19/h6-7,12-14,17,23,26H,5,8-11H2,1-4H3,(H,25,28).
What are the key properties of N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide?
N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 50828246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).