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

C23H32N4O3S — CID 92872261

IUPACN-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
SMILESCC[C@@H](C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C23H32N4O3S/c1-5-18(4)25-23(28)19-8-9-21(27-12-10-24-11-13-27)20(15-19)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
InChIKeyYPWNFRHWJJKGBQ-GOSISDBHSA-N
MW444.60 g/mol
LogP3.04
Rot. Bonds7

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

N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide (PubChem CID 92872261) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
PubChem CID92872261
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC NameN-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
SMILESCC[C@@H](C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C23H32N4O3S/c1-5-18(4)25-23(28)19-8-9-21(27-12-10-24-11-13-27)20(15-19)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
InChIKeyYPWNFRHWJJKGBQ-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

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Related Compounds

N-butan-2-yl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333644
N-[(2S)-butan-2-yl]-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872260
N-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 92895458
N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872284
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide
CID 46333799
N-butan-2-yl-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide
CID 5164711
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 46333735
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]-3-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872291
N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059332
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059259

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide (CID 92872261) is N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide is CC[C@@H](C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cc(C)ccc2C)c1.
What is the InChIKey of N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
The InChIKey is YPWNFRHWJJKGBQ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-5-18(4)25-23(28)19-8-9-21(27-12-10-24-11-13-27)20(15-19)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]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-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]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 92872261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).