[4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate

C33H27NO6S — CID 23775472

IUPAC[4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate
SMILESCOc1ccc(S(=O)(=O)N(C(=O)c2ccc(C)cc2)c2ccc(OC(=O)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C33H27NO6S/c1-22-8-12-24(13-9-22)32(35)34(41(37,38)27-18-16-26(39-3)17-19-27)30-20-21-31(29-7-5-4-6-28(29)30)40-33(36)25-14-10-23(2)11-15-25/h4-21H,1-3H3
InChIKeyUZKITJVXQYZESY-UHFFFAOYSA-N
MW565.65 g/mol
LogP6.72
Rot. Bonds7

About [4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate

[4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate (PubChem CID 23775472) has the molecular formula C33H27NO6S and a molecular weight of 565.65 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate
PubChem CID23775472
Molecular FormulaC33H27NO6S
Molecular Weight565.65 g/mol
Exact Mass565.16
IUPAC Name[4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate
SMILESCOc1ccc(S(=O)(=O)N(C(=O)c2ccc(C)cc2)c2ccc(OC(=O)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C33H27NO6S/c1-22-8-12-24(13-9-22)32(35)34(41(37,38)27-18-16-26(39-3)17-19-27)30-20-21-31(29-7-5-4-6-28(29)30)40-33(36)25-14-10-23(2)11-15-25/h4-21H,1-3H3
InChIKeyUZKITJVXQYZESY-UHFFFAOYSA-N
XLogP6.72
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate
CID 23861752
[4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate
CID 23989871
4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide
CID 5051201
4-methyl-N-[4-[(4-methylbenzoyl)-naphthalen-2-ylsulfonylamino]phenyl]-N-naphthalen-2-ylsulfonylbenzamide
CID 5128744
N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-4-methylbenzamide
CID 19210993
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-methylbenzamide
CID 19210991
(1-formylnaphthalen-2-yl) 4-methoxybenzoate
CID 4778907
2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 1336957
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3871773
N-(4-ethylphenyl)-3,5-dimethoxy-N-(4-methylphenyl)sulfonylbenzamide
CID 19211422
4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 22363019
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-methylbenzamide
CID 19210994

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate?
The IUPAC name of [4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate (CID 23775472) is [4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate.
What is the SMILES notation for [4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate?
The canonical SMILES for [4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate is COc1ccc(S(=O)(=O)N(C(=O)c2ccc(C)cc2)c2ccc(OC(=O)c3ccc(C)cc3)c3ccccc23)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate?
The InChIKey is UZKITJVXQYZESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO6S/c1-22-8-12-24(13-9-22)32(35)34(41(37,38)27-18-16-26(39-3)17-19-27)30-20-21-31(29-7-5-4-6-28(29)30)40-33(36)25-14-10-23(2)11-15-25/h4-21H,1-3H3.
What are the key properties of [4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate?
[4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate has a molecular weight of 565.65 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate is sourced from PubChem (CID 23775472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).