4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide

C27H31N3O4S — CID 43889062

IUPAC4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)cc1C
InChIInChI=1S/C27H31N3O4S/c1-21-19-24(13-14-26(21)34-2)35(32,33)28-25(20-22-9-5-3-6-10-22)27(31)30-17-15-29(16-18-30)23-11-7-4-8-12-23/h3-14,19,25,28H,15-18,20H2,1-2H3
InChIKeyXWZAQAOUHHZIGP-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.24
Rot. Bonds8

About 4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide

4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide (PubChem CID 43889062) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
PubChem CID43889062
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)cc1C
InChIInChI=1S/C27H31N3O4S/c1-21-19-24(13-14-26(21)34-2)35(32,33)28-25(20-22-9-5-3-6-10-22)27(31)30-17-15-29(16-18-30)23-11-7-4-8-12-23/h3-14,19,25,28H,15-18,20H2,1-2H3
InChIKeyXWZAQAOUHHZIGP-UHFFFAOYSA-N
XLogP3.24
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 30143818
4-methoxy-3-methyl-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 30143745
4-ethoxy-N-[(2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
CID 94862919
3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862831
N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 30143135
1-[(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 30143781
3-chloro-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862850
4-methoxy-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 30143901
N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43888849
ethyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate
CID 43889105
ethyl 4-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperazine-1-carboxylate
CID 30144079
4-ethoxy-N-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-methylbenzenesulfonamide
CID 30144107

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide (CID 43889062) is 4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)cc1C.
What is the InChIKey of 4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is XWZAQAOUHHZIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-21-19-24(13-14-26(21)34-2)35(32,33)28-25(20-22-9-5-3-6-10-22)27(31)30-17-15-29(16-18-30)23-11-7-4-8-12-23/h3-14,19,25,28H,15-18,20H2,1-2H3.
What are the key properties of 4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide?
4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 493.63 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 43889062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).