N-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide

C30H35N3O4S — CID 92648117

IUPACN-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc([C@H](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H35N3O4S/c1-31(38(35,36)28-13-7-4-8-14-28)29(26-15-17-27(37-2)18-16-26)24-30(34)33-22-20-32(21-23-33)19-9-12-25-10-5-3-6-11-25/h3-18,29H,19-24H2,1-2H3/b12-9+/t29-/m0/s1
InChIKeyCFNBXNMUYWXSJU-CQMIANAGSA-N
MW533.69 g/mol
LogP4.30
Rot. Bonds10

About N-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide

N-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide (PubChem CID 92648117) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide
PubChem CID92648117
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc([C@H](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H35N3O4S/c1-31(38(35,36)28-13-7-4-8-14-28)29(26-15-17-27(37-2)18-16-26)24-30(34)33-22-20-32(21-23-33)19-9-12-25-10-5-3-6-11-25/h3-18,29H,19-24H2,1-2H3/b12-9+/t29-/m0/s1
InChIKeyCFNBXNMUYWXSJU-CQMIANAGSA-N
XLogP4.30
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
CID 92648048
N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 92648063
N-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide
CID 92648056
(3R)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 92647846
4-ethoxy-N-methyl-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 19798438
(3R)-3-[benzenesulfonyl(methyl)amino]-N-ethyl-3-(4-methoxyphenyl)propanamide
CID 92647848
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
N,N-dimethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2422630
N,4-dimethyl-N-[4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]phenyl]benzenesulfonamide
CID 92649244
2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 132763457
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 92648113
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide (CID 92648117) is N-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide is COc1ccc([C@H](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)N(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide?
The InChIKey is CFNBXNMUYWXSJU-CQMIANAGSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-31(38(35,36)28-13-7-4-8-14-28)29(26-15-17-27(37-2)18-16-26)24-30(34)33-22-20-32(21-23-33)19-9-12-25-10-5-3-6-11-25/h3-18,29H,19-24H2,1-2H3/b12-9+/t29-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide?
N-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide has a molecular weight of 533.69 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 92648117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).