1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea

C29H30N4O5S2 — CID 170548873

IUPAC1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(NC(=O)Nc3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)cc2)c1
InChIInChI=1S/C29H30N4O5S2/c1-19-5-7-21(3)27(17-19)39(35,36)32-25-13-9-23(10-14-25)30-29(34)31-24-11-15-26(16-12-24)33-40(37,38)28-18-20(2)6-8-22(28)4/h5-18,32-33H,1-4H3,(H2,30,31,34)
InChIKeyXYVDLKLOWDANQH-UHFFFAOYSA-N
MW578.72 g/mol
LogP6.17
Rot. Bonds8

About 1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea

1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea (PubChem CID 170548873) has the molecular formula C29H30N4O5S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is 1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea.

Molecular Properties

Compound Name1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
PubChem CID170548873
Molecular FormulaC29H30N4O5S2
Molecular Weight578.72 g/mol
Exact Mass578.17
IUPAC Name1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(NC(=O)Nc3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)cc2)c1
InChIInChI=1S/C29H30N4O5S2/c1-19-5-7-21(3)27(17-19)39(35,36)32-25-13-9-23(10-14-25)30-29(34)31-24-11-15-26(16-12-24)33-40(37,38)28-18-20(2)6-8-22(28)4/h5-18,32-33H,1-4H3,(H2,30,31,34)
InChIKeyXYVDLKLOWDANQH-UHFFFAOYSA-N
XLogP6.17
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-3-[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 46534979
1-[2-[(2,5-dimethylphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 16615685
1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
CID 90145577
2,5-dimethyl-N-(4-phenylphenyl)benzenesulfonamide
CID 925055
N-[4-[[(2,5-dimethylphenyl)sulfonylamino]sulfamoyl]phenyl]acetamide
CID 8523585
1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 39829886
N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide
CID 137483088
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 24538035
N-cyclopropyl-4-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 4209618
N-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 24656726
1,3-bis[(2,5-dimethylphenyl)sulfonyl]urea
CID 134090359
N-(3-benzamidophenyl)-4-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 55868933

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea?
The IUPAC name of 1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea (CID 170548873) is 1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea.
What is the SMILES notation for 1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea?
The canonical SMILES for 1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea is Cc1ccc(C)c(S(=O)(=O)Nc2ccc(NC(=O)Nc3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)cc2)c1.
What is the InChIKey of 1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea?
The InChIKey is XYVDLKLOWDANQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S2/c1-19-5-7-21(3)27(17-19)39(35,36)32-25-13-9-23(10-14-25)30-29(34)31-24-11-15-26(16-12-24)33-40(37,38)28-18-20(2)6-8-22(28)4/h5-18,32-33H,1-4H3,(H2,30,31,34).
What are the key properties of 1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea?
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea has a molecular weight of 578.72 g/mol, XLogP of 6.17, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea is sourced from PubChem (CID 170548873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).