N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide

C28H33N3O5S — CID 92648063

IUPACN-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc([C@H](CC(=O)N2CCN(c3ccc(OC)cc3)CC2)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H33N3O5S/c1-29(37(33,34)26-7-5-4-6-8-26)27(22-9-13-24(35-2)14-10-22)21-28(32)31-19-17-30(18-20-31)23-11-15-25(36-3)16-12-23/h4-16,27H,17-21H2,1-3H3/t27-/m0/s1
InChIKeyLUYRYOMQJMMSDD-MHZLTWQESA-N
MW523.66 g/mol
LogP3.80
Rot. Bonds9

About N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide

N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide (PubChem CID 92648063) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
PubChem CID92648063
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc([C@H](CC(=O)N2CCN(c3ccc(OC)cc3)CC2)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H33N3O5S/c1-29(37(33,34)26-7-5-4-6-8-26)27(22-9-13-24(35-2)14-10-22)21-28(32)31-19-17-30(18-20-31)23-11-15-25(36-3)16-12-23/h4-16,27H,17-21H2,1-3H3/t27-/m0/s1
InChIKeyLUYRYOMQJMMSDD-MHZLTWQESA-N
XLogP3.80
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide
CID 92648056
N-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
CID 92648048
N-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide
CID 92648117
(3R)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 92647846
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
N-(4-methoxyphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2896526
(3R)-3-[benzenesulfonyl(methyl)amino]-N-ethyl-3-(4-methoxyphenyl)propanamide
CID 92647848
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 92648113
(3R)-3-(4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 92709117
N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide
CID 100784572
3-[benzyl(methyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109020605
(3S)-3-[benzenesulfonyl(methyl)amino]-N-cyclohexyl-3-(4-methoxyphenyl)propanamide
CID 92647867

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide (CID 92648063) is N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide is COc1ccc([C@H](CC(=O)N2CCN(c3ccc(OC)cc3)CC2)N(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide?
The InChIKey is LUYRYOMQJMMSDD-MHZLTWQESA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-29(37(33,34)26-7-5-4-6-8-26)27(22-9-13-24(35-2)14-10-22)21-28(32)31-19-17-30(18-20-31)23-11-15-25(36-3)16-12-23/h4-16,27H,17-21H2,1-3H3/t27-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide?
N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide has a molecular weight of 523.66 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 92648063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).