1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea

C31H34N4O5S2 — CID 170548860

IUPAC1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccccc2NC(=O)Nc2ccccc2NS(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C31H34N4O5S2/c1-19-15-21(3)29(22(4)16-19)41(37,38)34-27-13-9-7-11-25(27)32-31(36)33-26-12-8-10-14-28(26)35-42(39,40)30-23(5)17-20(2)18-24(30)6/h7-18,34-35H,1-6H3,(H2,32,33,36)
InChIKeyZKWRPXPWWHMOCE-UHFFFAOYSA-N
MW606.77 g/mol
LogP6.78
Rot. Bonds8

About 1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea

1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea (PubChem CID 170548860) has the molecular formula C31H34N4O5S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is 1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea.

Molecular Properties

Compound Name1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea
PubChem CID170548860
Molecular FormulaC31H34N4O5S2
Molecular Weight606.77 g/mol
Exact Mass606.20
IUPAC Name1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccccc2NC(=O)Nc2ccccc2NS(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C31H34N4O5S2/c1-19-15-21(3)29(22(4)16-19)41(37,38)34-27-13-9-7-11-25(27)32-31(36)33-26-12-8-10-14-28(26)35-42(39,40)30-23(5)17-20(2)18-24(30)6/h7-18,34-35H,1-6H3,(H2,32,33,36)
InChIKeyZKWRPXPWWHMOCE-UHFFFAOYSA-N
XLogP6.78
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 23378591
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
2-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 39846063
1-[2-[(2,5-dimethylphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 16615685
cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 16578360
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 7744895
N-(2-fluorophenyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890221
N-(2-ethylphenyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890217
N-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide
CID 5241230
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 2116604
N-[(3-chlorophenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 46101926
N-(3-ethoxypropyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 17311471

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea?
The IUPAC name of 1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea (CID 170548860) is 1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea.
What is the SMILES notation for 1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea?
The canonical SMILES for 1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea is Cc1cc(C)c(S(=O)(=O)Nc2ccccc2NC(=O)Nc2ccccc2NS(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea?
The InChIKey is ZKWRPXPWWHMOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5S2/c1-19-15-21(3)29(22(4)16-19)41(37,38)34-27-13-9-7-11-25(27)32-31(36)33-26-12-8-10-14-28(26)35-42(39,40)30-23(5)17-20(2)18-24(30)6/h7-18,34-35H,1-6H3,(H2,32,33,36).
What are the key properties of 1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea?
1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea has a molecular weight of 606.77 g/mol, XLogP of 6.78, 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-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea is sourced from PubChem (CID 170548860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).