N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide

C22H30N4O4S — CID 92872300

IUPACN-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C22H30N4O4S/c1-4-16(2)24-22(27)17-8-9-21(26-12-10-23-11-13-26)20(14-17)25-31(28,29)19-7-5-6-18(15-19)30-3/h5-9,14-16,23,25H,4,10-13H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyXLUACOXXHLFQRL-INIZCTEOSA-N
MW446.57 g/mol
LogP2.43
Rot. Bonds8

About N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide

N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide (PubChem CID 92872300) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
PubChem CID92872300
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC NameN-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C22H30N4O4S/c1-4-16(2)24-22(27)17-8-9-21(26-12-10-23-11-13-26)20(14-17)25-31(28,29)19-7-5-6-18(15-19)30-3/h5-9,14-16,23,25H,4,10-13H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyXLUACOXXHLFQRL-INIZCTEOSA-N
XLogP2.43
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333714
N-[(2S)-butan-2-yl]-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872260
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
N-butan-2-yl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333644
N-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872284
N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333635
N-[(2R)-butan-2-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 92872261
N-butan-2-yl-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide
CID 5164711
N-ethyl-4-piperazin-1-yl-3-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
CID 46333701
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide
CID 46333780
N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-6-piperazin-1-ylpyridine-3-carboxamide
CID 50828246

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide (CID 92872300) is N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide is CC[C@H](C)NC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cccc(OC)c2)c1.
What is the InChIKey of N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
The InChIKey is XLUACOXXHLFQRL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-4-16(2)24-22(27)17-8-9-21(26-12-10-23-11-13-26)20(14-17)25-31(28,29)19-7-5-6-18(15-19)30-3/h5-9,14-16,23,25H,4,10-13H2,1-3H3,(H,24,27)/t16-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide?
N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide has a molecular weight of 446.57 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-3-[(3-methoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 92872300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).