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

C30H30N4O6S2 — CID 4151875

IUPAC1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(C)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C30H30N4O6S2/c1-19-5-11-25(12-6-19)41(37,38)33-29(35)31-27-15-9-23(17-21(27)3)24-10-16-28(22(4)18-24)32-30(36)34-42(39,40)26-13-7-20(2)8-14-26/h5-18H,1-4H3,(H2,31,33,35)(H2,32,34,36)
InChIKeyINYIMBOCPYCJRD-UHFFFAOYSA-N
MW606.73 g/mol
LogP5.61
Rot. Bonds7

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

1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 4151875) has the molecular formula C30H30N4O6S2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID4151875
Molecular FormulaC30H30N4O6S2
Molecular Weight606.73 g/mol
Exact Mass606.16
IUPAC Name1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(C)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C30H30N4O6S2/c1-19-5-11-25(12-6-19)41(37,38)33-29(35)31-27-15-9-23(17-21(27)3)24-10-16-28(22(4)18-24)32-30(36)34-42(39,40)26-13-7-20(2)8-14-26/h5-18H,1-4H3,(H2,31,33,35)(H2,32,34,36)
InChIKeyINYIMBOCPYCJRD-UHFFFAOYSA-N
XLogP5.61
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea
CID 4630166
1-[2-methoxy-4-[3-methoxy-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 19966637
ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate
CID 3824276
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
1-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 2375417
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
1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)sulfonylurea
CID 2740796
1-(4-methoxy-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 110774458
1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 19607119
N-(2,4-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 4986521

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea (CID 4151875) is 1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(C)cc4)c(C)c3)cc2C)cc1.
What is the InChIKey of 1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is INYIMBOCPYCJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6S2/c1-19-5-11-25(12-6-19)41(37,38)33-29(35)31-27-15-9-23(17-21(27)3)24-10-16-28(22(4)18-24)32-30(36)34-42(39,40)26-13-7-20(2)8-14-26/h5-18H,1-4H3,(H2,31,33,35)(H2,32,34,36).
What are the key properties of 1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 606.73 g/mol, XLogP of 5.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 4151875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).