N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide

C28H32ClN3O4S — CID 43889005

IUPACN-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NC(Cc1ccccc1)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C28H32ClN3O4S/c1-20-9-12-26(36-3)27(17-20)37(34,35)30-24(18-22-7-5-4-6-8-22)28(33)32-15-13-31(14-16-32)25-19-23(29)11-10-21(25)2/h4-12,17,19,24,30H,13-16,18H2,1-3H3
InChIKeyVBIOJGNCABVKBH-UHFFFAOYSA-N
MW542.10 g/mol
LogP4.20
Rot. Bonds8

About N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide

N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 43889005) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID43889005
Molecular FormulaC28H32ClN3O4S
Molecular Weight542.10 g/mol
Exact Mass541.18
IUPAC NameN-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NC(Cc1ccccc1)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C28H32ClN3O4S/c1-20-9-12-26(36-3)27(17-20)37(34,35)30-24(18-22-7-5-4-6-8-22)28(33)32-15-13-31(14-16-32)25-19-23(29)11-10-21(25)2/h4-12,17,19,24,30H,13-16,18H2,1-3H3
InChIKeyVBIOJGNCABVKBH-UHFFFAOYSA-N
XLogP4.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.10
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862792
2-methoxy-5-methyl-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 43888990
N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 30143452
N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-sulfonamide
CID 22422642
2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862795
3-chloro-N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862849
N-(2,4-dichlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871086
(2R)-N-(2,5-dichlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28540016
4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43889062
4-methoxy-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 30143818
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28542324
(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-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide (CID 43889005) is N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)NC(Cc1ccccc1)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is VBIOJGNCABVKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-20-9-12-26(36-3)27(17-20)37(34,35)30-24(18-22-7-5-4-6-8-22)28(33)32-15-13-31(14-16-32)25-19-23(29)11-10-21(25)2/h4-12,17,19,24,30H,13-16,18H2,1-3H3.
What are the key properties of N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide?
N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 542.10 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 43889005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).