N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide

C25H36N4O3S — CID 46379635

IUPACN-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide
SMILESCCC(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)ccc1N1CCNCC1
InChIInChI=1S/C25H36N4O3S/c1-5-19(4)27-25(30)23-17-21(8-11-24(23)29-14-12-26-13-15-29)28-33(31,32)22-9-6-20(7-10-22)16-18(2)3/h6-11,17-19,26,28H,5,12-16H2,1-4H3,(H,27,30)
InChIKeyNNZYSJQQKUFIAO-UHFFFAOYSA-N
MW472.66 g/mol
LogP3.62
Rot. Bonds9

About N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide

N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide (PubChem CID 46379635) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide
PubChem CID46379635
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC NameN-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide
SMILESCCC(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)ccc1N1CCNCC1
InChIInChI=1S/C25H36N4O3S/c1-5-19(4)27-25(30)23-17-21(8-11-24(23)29-14-12-26-13-15-29)28-33(31,32)22-9-6-20(7-10-22)16-18(2)3/h6-11,17-19,26,28H,5,12-16H2,1-4H3,(H,27,30)
InChIKeyNNZYSJQQKUFIAO-UHFFFAOYSA-N
XLogP3.62
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.62
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-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062526
N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 92880534
N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 50822883
N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108341
N-[(2R)-butan-2-yl]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 95086227
5-[(4-fluorophenyl)sulfonylamino]-2-piperazin-1-yl-N-propan-2-ylbenzamide
CID 20972171
N-[(2R)-butan-2-yl]-2-piperazin-1-yl-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 92880535
N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 146062723
N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 163337370
N-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 92895458
5-[(4-bromophenyl)sulfonylamino]-N-ethyl-2-piperazin-1-ylbenzamide
CID 46379559
N-butan-2-yl-5-[(4-chlorophenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53010553

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide?
The IUPAC name of N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide (CID 46379635) is N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide.
What is the SMILES notation for N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide?
The canonical SMILES for N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide is CCC(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)ccc1N1CCNCC1.
What is the InChIKey of N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide?
The InChIKey is NNZYSJQQKUFIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-5-19(4)27-25(30)23-17-21(8-11-24(23)29-14-12-26-13-15-29)28-33(31,32)22-9-6-20(7-10-22)16-18(2)3/h6-11,17-19,26,28H,5,12-16H2,1-4H3,(H,27,30).
What are the key properties of N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide?
N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide has a molecular weight of 472.66 g/mol, XLogP of 3.62, 9 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-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide is sourced from PubChem (CID 46379635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).