1,1,3-tris-(4-methylphenyl)sulfonylurea

C22H22N2O7S3 — CID 91086807

IUPAC1,1,3-tris-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22N2O7S3/c1-16-4-10-19(11-5-16)32(26,27)23-22(25)24(33(28,29)20-12-6-17(2)7-13-20)34(30,31)21-14-8-18(3)9-15-21/h4-15H,1-3H3,(H,23,25)
InChIKeyZNKAVOGDQDKXEA-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.09
Rot. Bonds6

About 1,1,3-tris-(4-methylphenyl)sulfonylurea

1,1,3-tris-(4-methylphenyl)sulfonylurea (PubChem CID 91086807) has the molecular formula C22H22N2O7S3 and a molecular weight of 522.63 g/mol. Its IUPAC name is 1,1,3-tris-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1,1,3-tris-(4-methylphenyl)sulfonylurea
PubChem CID91086807
Molecular FormulaC22H22N2O7S3
Molecular Weight522.63 g/mol
Exact Mass522.06
IUPAC Name1,1,3-tris-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22N2O7S3/c1-16-4-10-19(11-5-16)32(26,27)23-22(25)24(33(28,29)20-12-6-17(2)7-13-20)34(30,31)21-14-8-18(3)9-15-21/h4-15H,1-3H3,(H,23,25)
InChIKeyZNKAVOGDQDKXEA-UHFFFAOYSA-N
XLogP3.09
TPSA134.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
CID 91209973
3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea
CID 4628428
(4-methylphenyl)sulfonylurea;urea
CID 160676948
1-(1-cyclohexylprop-2-ynyl)-1,3-bis-(4-methylphenyl)sulfonylurea
CID 10648709
triethyl-[(4-methylphenyl)sulfonylcarbamoyl]phosphanium
CID 134977826
sulfamoyl N-(4-methylphenyl)sulfonylcarbamate
CID 10017321
N-(benzenesulfonyl)-N'-methyl-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135052084
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
3-[(4-chlorophenyl)sulfonylcarbamoyl]-1-cyclohexyl-1-(4-methylphenyl)sulfonylurea
CID 3255121

Frequently Asked Questions

What is the IUPAC name of 1,1,3-tris-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1,1,3-tris-(4-methylphenyl)sulfonylurea (CID 91086807) is 1,1,3-tris-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1,1,3-tris-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1,1,3-tris-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,1,3-tris-(4-methylphenyl)sulfonylurea?
The InChIKey is ZNKAVOGDQDKXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S3/c1-16-4-10-19(11-5-16)32(26,27)23-22(25)24(33(28,29)20-12-6-17(2)7-13-20)34(30,31)21-14-8-18(3)9-15-21/h4-15H,1-3H3,(H,23,25).
What are the key properties of 1,1,3-tris-(4-methylphenyl)sulfonylurea?
1,1,3-tris-(4-methylphenyl)sulfonylurea has a molecular weight of 522.63 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tris-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 91086807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).