4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide

C24H31N3O6S — CID 38047743

IUPAC4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@@H](NS(=O)(=O)c3ccc(OC)cc3)C(C)C)CC2)cc1
InChIInChI=1S/C24H31N3O6S/c1-17(2)22(25-34(30,31)21-11-9-20(33-4)10-12-21)24(29)27-15-13-26(14-16-27)23(28)18-5-7-19(32-3)8-6-18/h5-12,17,22,25H,13-16H2,1-4H3/t22-/m0/s1
InChIKeyCDOAKGUPGHEERU-QFIPXVFZSA-N
MW489.59 g/mol
LogP1.99
Rot. Bonds8

About 4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide

4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 38047743) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID38047743
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@@H](NS(=O)(=O)c3ccc(OC)cc3)C(C)C)CC2)cc1
InChIInChI=1S/C24H31N3O6S/c1-17(2)22(25-34(30,31)21-11-9-20(33-4)10-12-21)24(29)27-15-13-26(14-16-27)23(28)18-5-7-19(32-3)8-6-18/h5-12,17,22,25H,13-16H2,1-4H3/t22-/m0/s1
InChIKeyCDOAKGUPGHEERU-QFIPXVFZSA-N
XLogP1.99
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzenesulfonamide
CID 33190168
N-cyclohexyl-4-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]piperazine-1-carboxamide
CID 55938529
4-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholine-2-carboxamide
CID 47088115
4-methoxy-N-[(2S)-3-methyl-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 55938940
(2R)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10363964
4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
1-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952647
2-[(2S)-4-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]morpholin-2-yl]acetic acid
CID 97324660
4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670291
N-[(2S)-1-(azepan-1-yl)-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 6724353
4-methoxy-N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide
CID 110285725
4-methoxy-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]benzamide
CID 46535547

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide (CID 38047743) is 4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide is COc1ccc(C(=O)N2CCN(C(=O)[C@@H](NS(=O)(=O)c3ccc(OC)cc3)C(C)C)CC2)cc1.
What is the InChIKey of 4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is CDOAKGUPGHEERU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-17(2)22(25-34(30,31)21-11-9-20(33-4)10-12-21)24(29)27-15-13-26(14-16-27)23(28)18-5-7-19(32-3)8-6-18/h5-12,17,22,25H,13-16H2,1-4H3/t22-/m0/s1.
What are the key properties of 4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 489.59 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 38047743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).