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

C27H30FN3O4S — CID 92648056

IUPACN-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc([C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H30FN3O4S/c1-29(36(33,34)25-6-4-3-5-7-25)26(21-8-14-24(35-2)15-9-21)20-27(32)31-18-16-30(17-19-31)23-12-10-22(28)11-13-23/h3-15,26H,16-20H2,1-2H3/t26-/m1/s1
InChIKeyFVPZNKQONNAZGR-AREMUKBSSA-N
MW511.62 g/mol
LogP3.93
Rot. Bonds8

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

N-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide (PubChem CID 92648056) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide
PubChem CID92648056
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC NameN-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc([C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H30FN3O4S/c1-29(36(33,34)25-6-4-3-5-7-25)26(21-8-14-24(35-2)15-9-21)20-27(32)31-18-16-30(17-19-31)23-12-10-22(28)11-13-23/h3-15,26H,16-20H2,1-2H3/t26-/m1/s1
InChIKeyFVPZNKQONNAZGR-AREMUKBSSA-N
XLogP3.93
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 92648063
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
4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
CID 55358521
(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
3-[benzyl(methyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109020605
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 92648113
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxyphenoxy)ethyl-methylamino]ethanone
CID 78795589
(3R)-3-(4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 92709117

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide (CID 92648056) is N-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide is COc1ccc([C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)N(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide?
The InChIKey is FVPZNKQONNAZGR-AREMUKBSSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-29(36(33,34)25-6-4-3-5-7-25)26(21-8-14-24(35-2)15-9-21)20-27(32)31-18-16-30(17-19-31)23-12-10-22(28)11-13-23/h3-15,26H,16-20H2,1-2H3/t26-/m1/s1.
What are the key properties of N-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide?
N-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide has a molecular weight of 511.62 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 92648056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).