1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea

C28H26N4O8S3 — CID 19387730

IUPAC1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H26N4O8S3/c1-19-3-11-25(12-4-19)42(37,38)31-27(33)29-21-7-15-23(16-8-21)41(35,36)24-17-9-22(10-18-24)30-28(34)32-43(39,40)26-13-5-20(2)6-14-26/h3-18H,1-2H3,(H2,29,31,33)(H2,30,32,34)
InChIKeyYJMYRKAOIPTYSI-UHFFFAOYSA-N
MW642.74 g/mol
LogP4.16
Rot. Bonds8

About 1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea

1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea (PubChem CID 19387730) has the molecular formula C28H26N4O8S3 and a molecular weight of 642.74 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
PubChem CID19387730
Molecular FormulaC28H26N4O8S3
Molecular Weight642.74 g/mol
Exact Mass642.09
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H26N4O8S3/c1-19-3-11-25(12-4-19)42(37,38)31-27(33)29-21-7-15-23(16-8-21)41(35,36)24-17-9-22(10-18-24)30-28(34)32-43(39,40)26-13-5-20(2)6-14-26/h3-18H,1-2H3,(H2,29,31,33)(H2,30,32,34)
InChIKeyYJMYRKAOIPTYSI-UHFFFAOYSA-N
XLogP4.16
TPSA184.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.74
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-hydroxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 5268819
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl] acetate
CID 69350721
1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea
CID 139757137
1-(4-butylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 3515825
1-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 2375417
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943
1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-3-(4-methylphenyl)urea
CID 145128031
1-(4-methylphenyl)sulfonyl-3-(2-oxobenzimidazol-5-yl)urea
CID 78269792
1-(4-methoxy-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 110774458
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 110643598

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea (CID 19387730) is 1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea?
The InChIKey is YJMYRKAOIPTYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O8S3/c1-19-3-11-25(12-4-19)42(37,38)31-27(33)29-21-7-15-23(16-8-21)41(35,36)24-17-9-22(10-18-24)30-28(34)32-43(39,40)26-13-5-20(2)6-14-26/h3-18H,1-2H3,(H2,29,31,33)(H2,30,32,34).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea?
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea has a molecular weight of 642.74 g/mol, XLogP of 4.16, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea is sourced from PubChem (CID 19387730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).