1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea

C27H26N4O5S2 — CID 170548847

IUPAC1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2NC(=O)Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N4O5S2/c1-19-11-15-21(16-12-19)37(33,34)30-25-9-5-3-7-23(25)28-27(32)29-24-8-4-6-10-26(24)31-38(35,36)22-17-13-20(2)14-18-22/h3-18,30-31H,1-2H3,(H2,28,29,32)
InChIKeyAOQJFFURAIATOD-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.55
Rot. Bonds8

About 1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea

1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea (PubChem CID 170548847) has the molecular formula C27H26N4O5S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is 1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea.

Molecular Properties

Compound Name1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
PubChem CID170548847
Molecular FormulaC27H26N4O5S2
Molecular Weight550.66 g/mol
Exact Mass550.13
IUPAC Name1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2NC(=O)Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N4O5S2/c1-19-11-15-21(16-12-19)37(33,34)30-25-9-5-3-7-23(25)28-27(32)29-24-8-4-6-10-26(24)31-38(35,36)22-17-13-20(2)14-18-22/h3-18,30-31H,1-2H3,(H2,28,29,32)
InChIKeyAOQJFFURAIATOD-UHFFFAOYSA-N
XLogP5.55
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 118386826
2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 18668318
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide
CID 4711775
1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea
CID 170548860
1-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 16615674
(2S)-N-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrolidine-2-carboxamide
CID 45112179
N-[3-hydroxy-2-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylbenzenesulfonamide
CID 70133555
4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]diazenyl]phenyl]benzenesulfonamide
CID 102274853
1-(2-ethoxyphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 2209483
N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 172728368
1-[2-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 138617489

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea?
The IUPAC name of 1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea (CID 170548847) is 1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea.
What is the SMILES notation for 1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea?
The canonical SMILES for 1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea is Cc1ccc(S(=O)(=O)Nc2ccccc2NC(=O)Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea?
The InChIKey is AOQJFFURAIATOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S2/c1-19-11-15-21(16-12-19)37(33,34)30-25-9-5-3-7-23(25)28-27(32)29-24-8-4-6-10-26(24)31-38(35,36)22-17-13-20(2)14-18-22/h3-18,30-31H,1-2H3,(H2,28,29,32).
What are the key properties of 1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea?
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea has a molecular weight of 550.66 g/mol, XLogP of 5.55, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea is sourced from PubChem (CID 170548847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).