4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide

C22H28ClN3O3S — CID 94090789

IUPAC4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
SMILESC[C@H](CN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C22H28ClN3O3S/c1-18(19-5-3-2-4-6-19)17-25(22(27)20-7-9-21(23)10-8-20)15-16-30(28,29)26-13-11-24-12-14-26/h2-10,18,24H,11-17H2,1H3/t18-/m1/s1
InChIKeyHQXYSKQDOIOFFC-GOSISDBHSA-N
MW450.00 g/mol
LogP2.82
Rot. Bonds8

About 4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide

4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide (PubChem CID 94090789) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
PubChem CID94090789
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
SMILESC[C@H](CN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C22H28ClN3O3S/c1-18(19-5-3-2-4-6-19)17-25(22(27)20-7-9-21(23)10-8-20)15-16-30(28,29)26-13-11-24-12-14-26/h2-10,18,24H,11-17H2,1H3/t18-/m1/s1
InChIKeyHQXYSKQDOIOFFC-GOSISDBHSA-N
XLogP2.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 50820985
2-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 94090765
4-methyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 50821035
N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 146074146
4-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-(3-piperidin-1-ylpropyl)benzamide
CID 50820945
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzamide
CID 94078053
3-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzamide
CID 93057910
N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2R)-2-phenylpropyl]-4-(trifluoromethyl)benzamide
CID 93057923
N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)thiophene-2-carboxamide
CID 50821050
4-chloro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971418
3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971388
N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 20971250

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide?
The IUPAC name of 4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide (CID 94090789) is 4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide is C[C@H](CN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide?
The InChIKey is HQXYSKQDOIOFFC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-18(19-5-3-2-4-6-19)17-25(22(27)20-7-9-21(23)10-8-20)15-16-30(28,29)26-13-11-24-12-14-26/h2-10,18,24H,11-17H2,1H3/t18-/m1/s1.
What are the key properties of 4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide?
4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide has a molecular weight of 450.00 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide is sourced from PubChem (CID 94090789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).