9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

C31H38N2O7S2 — CID 22564965

IUPAC9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCc1ccc(S(=O)(=O)CCCCCCCCCOC(=O)c2ccc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C31H38N2O7S2/c1-24-10-18-28(19-11-24)41(36,37)23-9-7-5-3-4-6-8-22-40-30(34)26-14-16-27(17-15-26)32-31(35)33-42(38,39)29-20-12-25(2)13-21-29/h10-21H,3-9,22-23H2,1-2H3,(H2,32,33,35)
InChIKeyOTHSKOJKOHNVEU-UHFFFAOYSA-N
MW614.79 g/mol
LogP6.18
Rot. Bonds15

About 9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (PubChem CID 22564965) has the molecular formula C31H38N2O7S2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.

Molecular Properties

Compound Name9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
PubChem CID22564965
Molecular FormulaC31H38N2O7S2
Molecular Weight614.79 g/mol
Exact Mass614.21
IUPAC Name9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCc1ccc(S(=O)(=O)CCCCCCCCCOC(=O)c2ccc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C31H38N2O7S2/c1-24-10-18-28(19-11-24)41(36,37)23-9-7-5-3-4-6-8-22-40-30(34)26-14-16-27(17-15-26)32-31(35)33-42(38,39)29-20-12-25(2)13-21-29/h10-21H,3-9,22-23H2,1-2H3,(H2,32,33,35)
InChIKeyOTHSKOJKOHNVEU-UHFFFAOYSA-N
XLogP6.18
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564795
butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
CID 2612880
1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea
CID 139757137
1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
CID 157413928
1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea
CID 21459629
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 87975674
1-(4-butylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 3515825
7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 23070388
1-(4-hydroxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 5268819
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate
CID 71419522

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The IUPAC name of 9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (CID 22564965) is 9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.
What is the SMILES notation for 9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The canonical SMILES for 9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is Cc1ccc(S(=O)(=O)CCCCCCCCCOC(=O)c2ccc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The InChIKey is OTHSKOJKOHNVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O7S2/c1-24-10-18-28(19-11-24)41(36,37)23-9-7-5-3-4-6-8-22-40-30(34)26-14-16-27(17-15-26)32-31(35)33-42(38,39)29-20-12-25(2)13-21-29/h10-21H,3-9,22-23H2,1-2H3,(H2,32,33,35).
What are the key properties of 9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate has a molecular weight of 614.79 g/mol, XLogP of 6.18, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is sourced from PubChem (CID 22564965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).