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

C23H32N4O3S — CID 50822883

IUPACN-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
SMILESCCC(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C)c2)ccc1N1CCNCC1
InChIInChI=1S/C23H32N4O3S/c1-5-18(4)25-23(28)21-15-19(7-9-22(21)27-12-10-24-11-13-27)26-31(29,30)20-8-6-16(2)17(3)14-20/h6-9,14-15,18,24,26H,5,10-13H2,1-4H3,(H,25,28)
InChIKeyIXLIKXWORYUDDA-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.04
Rot. Bonds7

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

N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide (PubChem CID 50822883) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
PubChem CID50822883
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC NameN-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
SMILESCCC(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C)c2)ccc1N1CCNCC1
InChIInChI=1S/C23H32N4O3S/c1-5-18(4)25-23(28)21-15-19(7-9-22(21)27-12-10-24-11-13-27)26-31(29,30)20-8-6-16(2)17(3)14-20/h6-9,14-15,18,24,26H,5,10-13H2,1-4H3,(H,25,28)
InChIKeyIXLIKXWORYUDDA-UHFFFAOYSA-N
XLogP3.04
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-butan-2-yl]-2-piperazin-1-yl-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 92880535
N-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 92895458
N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 92880534
N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide
CID 46379635
N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062526
N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 163337370
5-[(4-fluorophenyl)sulfonylamino]-2-piperazin-1-yl-N-propan-2-ylbenzamide
CID 20972171
N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide
CID 46379624
N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide
CID 50828246
5-[(4-bromophenyl)sulfonylamino]-N-ethyl-2-piperazin-1-ylbenzamide
CID 46379559
N-butyl-5-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062506
5-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide
CID 46379661

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide?
The IUPAC name of N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide (CID 50822883) is N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide.
What is the SMILES notation for N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide?
The canonical SMILES for N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide is CCC(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C)c2)ccc1N1CCNCC1.
What is the InChIKey of N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide?
The InChIKey is IXLIKXWORYUDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-5-18(4)25-23(28)21-15-19(7-9-22(21)27-12-10-24-11-13-27)26-31(29,30)20-8-6-16(2)17(3)14-20/h6-9,14-15,18,24,26H,5,10-13H2,1-4H3,(H,25,28).
What are the key properties of N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide?
N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide has a molecular weight of 444.60 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide is sourced from PubChem (CID 50822883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).