1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea

C34H32N6O10S4 — CID 175220810

IUPAC1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2c(-c3ccccc3)c(NC(=O)NS(=O)(=O)c3ccc(C)cc3)c(S(N)(=O)=O)c(-c3ccccc3)c2S(N)(=O)=O)cc1
InChIInChI=1S/C34H32N6O10S4/c1-21-13-17-25(18-14-21)53(47,48)39-33(41)37-29-27(23-9-5-3-6-10-23)30(38-34(42)40-54(49,50)26-19-15-22(2)16-20-26)32(52(36,45)46)28(31(29)51(35,43)44)24-11-7-4-8-12-24/h3-20H,1-2H3,(H2,35,43,44)(H2,36,45,46)(H2,37,39,41)(H2,38,40,42)
InChIKeyHEUIFXYNRDVWAI-UHFFFAOYSA-N
MW812.93 g/mol
LogP3.95
Rot. Bonds10

About 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea

1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea (PubChem CID 175220810) has the molecular formula C34H32N6O10S4 and a molecular weight of 812.93 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea
PubChem CID175220810
Molecular FormulaC34H32N6O10S4
Molecular Weight812.93 g/mol
Exact Mass812.11
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2c(-c3ccccc3)c(NC(=O)NS(=O)(=O)c3ccc(C)cc3)c(S(N)(=O)=O)c(-c3ccccc3)c2S(N)(=O)=O)cc1
InChIInChI=1S/C34H32N6O10S4/c1-21-13-17-25(18-14-21)53(47,48)39-33(41)37-29-27(23-9-5-3-6-10-23)30(38-34(42)40-54(49,50)26-19-15-22(2)16-20-26)32(52(36,45)46)28(31(29)51(35,43)44)24-11-7-4-8-12-24/h3-20H,1-2H3,(H2,35,43,44)(H2,36,45,46)(H2,37,39,41)(H2,38,40,42)
InChIKeyHEUIFXYNRDVWAI-UHFFFAOYSA-N
XLogP3.95
TPSA270.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.93
LogP ≤ 53.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea with MolForge

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Related Compounds

1-benzhydryl-3-(4-methylphenyl)sulfonylurea
CID 1124078
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
1-[3-(benzenesulfonamido)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 146591354
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
1-benzamido-3-(4-methylphenyl)sulfonylurea
CID 4142958
1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 4151875
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943
1-(4-hydroxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 5268819
(4-methylphenyl)sulfonylurea;urea
CID 160676948
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
1-[2-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 138617489

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea (CID 175220810) is 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2c(-c3ccccc3)c(NC(=O)NS(=O)(=O)c3ccc(C)cc3)c(S(N)(=O)=O)c(-c3ccccc3)c2S(N)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea?
The InChIKey is HEUIFXYNRDVWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O10S4/c1-21-13-17-25(18-14-21)53(47,48)39-33(41)37-29-27(23-9-5-3-6-10-23)30(38-34(42)40-54(49,50)26-19-15-22(2)16-20-26)32(52(36,45)46)28(31(29)51(35,43)44)24-11-7-4-8-12-24/h3-20H,1-2H3,(H2,35,43,44)(H2,36,45,46)(H2,37,39,41)(H2,38,40,42).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea?
1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea has a molecular weight of 812.93 g/mol, XLogP of 3.95, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-2,5-diphenyl-4,6-disulfamoylphenyl]urea is sourced from PubChem (CID 175220810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).