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

C23H32N4O3S — CID 92895458

IUPACN-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
SMILESCC[C@@H](C)NC(=O)c1cc(NS(=O)(=O)c2cc(C)ccc2C)ccc1N1CCNCC1
InChIInChI=1S/C23H32N4O3S/c1-5-18(4)25-23(28)20-15-19(8-9-21(20)27-12-10-24-11-13-27)26-31(29,30)22-14-16(2)6-7-17(22)3/h6-9,14-15,18,24,26H,5,10-13H2,1-4H3,(H,25,28)/t18-/m1/s1
InChIKeyMBMWIJBHODXZCC-GOSISDBHSA-N
MW444.60 g/mol
LogP3.04
Rot. Bonds7

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

N-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide (PubChem CID 92895458) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
PubChem CID92895458
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC NameN-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
SMILESCC[C@@H](C)NC(=O)c1cc(NS(=O)(=O)c2cc(C)ccc2C)ccc1N1CCNCC1
InChIInChI=1S/C23H32N4O3S/c1-5-18(4)25-23(28)20-15-19(8-9-21(20)27-12-10-24-11-13-27)26-31(29,30)22-14-16(2)6-7-17(22)3/h6-9,14-15,18,24,26H,5,10-13H2,1-4H3,(H,25,28)/t18-/m1/s1
InChIKeyMBMWIJBHODXZCC-GOSISDBHSA-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-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 50822883
N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872261
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
5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 46291611
N-butan-2-yl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333644
5-[(2,5-dimethylphenyl)sulfonylamino]-N-ethyl-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108278
N,N-dimethyl-2-piperazin-1-yl-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 50822497

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide (CID 92895458) is N-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide is CC[C@@H](C)NC(=O)c1cc(NS(=O)(=O)c2cc(C)ccc2C)ccc1N1CCNCC1.
What is the InChIKey of N-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide?
The InChIKey is MBMWIJBHODXZCC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-5-18(4)25-23(28)20-15-19(8-9-21(20)27-12-10-24-11-13-27)26-31(29,30)22-14-16(2)6-7-17(22)3/h6-9,14-15,18,24,26H,5,10-13H2,1-4H3,(H,25,28)/t18-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide?
N-[(2R)-butan-2-yl]-5-[(2,5-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-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide is sourced from PubChem (CID 92895458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).