1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea

C37H36N6O9S3 — CID 19607119

IUPAC1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cc3ccc(NC(=O)NS(=O)(=O)c4ccc(C)cc4)cc3NC(=O)NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C37H36N6O9S3/c1-24-4-16-31(17-5-24)53(47,48)41-35(44)38-29-13-10-27(11-14-29)22-28-12-15-30(39-36(45)42-54(49,50)32-18-6-25(2)7-19-32)23-34(28)40-37(46)43-55(51,52)33-20-8-26(3)9-21-33/h4-21,23H,22H2,1-3H3,(H2,38,41,44)(H2,39,42,45)(H2,40,43,46)
InChIKeyQDUYLVULRBOZCP-UHFFFAOYSA-N
MW804.93 g/mol
LogP5.73
Rot. Bonds11

About 1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea

1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 19607119) has the molecular formula C37H36N6O9S3 and a molecular weight of 804.93 g/mol. Its IUPAC name is 1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID19607119
Molecular FormulaC37H36N6O9S3
Molecular Weight804.93 g/mol
Exact Mass804.17
IUPAC Name1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cc3ccc(NC(=O)NS(=O)(=O)c4ccc(C)cc4)cc3NC(=O)NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C37H36N6O9S3/c1-24-4-16-31(17-5-24)53(47,48)41-35(44)38-29-13-10-27(11-14-29)22-28-12-15-30(39-36(45)42-54(49,50)32-18-6-25(2)7-19-32)23-34(28)40-37(46)43-55(51,52)33-20-8-26(3)9-21-33/h4-21,23H,22H2,1-3H3,(H2,38,41,44)(H2,39,42,45)(H2,40,43,46)
InChIKeyQDUYLVULRBOZCP-UHFFFAOYSA-N
XLogP5.73
TPSA225.81 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.93
LogP ≤ 55.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea with MolForge

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Related Compounds

1-(4-butylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 3515825
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
1-(4-hydroxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 5268819
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
1-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 2375417
[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl] acetate
CID 69350721
1-(4-methylphenyl)sulfonyl-3-[3-[(4-methylphenyl)sulfonylcarbamoylamino]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]urea
CID 4667743
1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea
CID 139757137
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea
CID 19607159
1-(4-methylphenyl)sulfonyl-3-(2-oxobenzimidazol-5-yl)urea
CID 78269792
1-(4-methoxy-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 110774458

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea (CID 19607119) is 1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cc3ccc(NC(=O)NS(=O)(=O)c4ccc(C)cc4)cc3NC(=O)NS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is QDUYLVULRBOZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O9S3/c1-24-4-16-31(17-5-24)53(47,48)41-35(44)38-29-13-10-27(11-14-29)22-28-12-15-30(39-36(45)42-54(49,50)32-18-6-25(2)7-19-32)23-34(28)40-37(46)43-55(51,52)33-20-8-26(3)9-21-33/h4-21,23H,22H2,1-3H3,(H2,38,41,44)(H2,39,42,45)(H2,40,43,46).
What are the key properties of 1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 804.93 g/mol, XLogP of 5.73, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 19607119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).