N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide

C23H31N3O4S — CID 30143452

IUPACN-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCCN1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)CC1
InChIInChI=1S/C23H31N3O4S/c1-4-25-12-14-26(15-13-25)23(27)20(17-19-8-6-5-7-9-19)24-31(28,29)22-16-18(2)10-11-21(22)30-3/h5-11,16,20,24H,4,12-15,17H2,1-3H3/t20-/m1/s1
InChIKeyGBYWZZNQHWHXRX-HXUWFJFHSA-N
MW445.59 g/mol
LogP2.06
Rot. Bonds8

About N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide

N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 30143452) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID30143452
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC NameN-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCCN1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)CC1
InChIInChI=1S/C23H31N3O4S/c1-4-25-12-14-26(15-13-25)23(27)20(17-19-8-6-5-7-9-19)24-31(28,29)22-16-18(2)10-11-21(22)30-3/h5-11,16,20,24H,4,12-15,17H2,1-3H3/t20-/m1/s1
InChIKeyGBYWZZNQHWHXRX-HXUWFJFHSA-N
XLogP2.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-5-methyl-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 43888990
N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 43889005
4-ethoxy-N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
CID 30144107
(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 28539637
(2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30143310
N-butyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871027
(2S)-N-cyclopentyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28539687
(2R)-N-(2,6-diethylphenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28540304
(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 28539747
N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871149
(2S)-N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28540372
(2R)-N-(2,5-dimethylphenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28539862

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide (CID 30143452) is N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide is CCN1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)CC1.
What is the InChIKey of N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is GBYWZZNQHWHXRX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-4-25-12-14-26(15-13-25)23(27)20(17-19-8-6-5-7-9-19)24-31(28,29)22-16-18(2)10-11-21(22)30-3/h5-11,16,20,24H,4,12-15,17H2,1-3H3/t20-/m1/s1.
What are the key properties of N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide?
N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 445.59 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 30143452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).