1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea

C19H18ClN5O5S — CID 1226686

IUPAC1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)nc(OC)n1
InChIInChI=1S/C19H18ClN5O5S/c1-29-17-11-16(23-19(24-17)30-2)25-31(27,28)15-8-6-13(7-9-15)21-18(26)22-14-5-3-4-12(20)10-14/h3-11H,1-2H3,(H2,21,22,26)(H,23,24,25)
InChIKeyBKBZRXSPMLJDFI-UHFFFAOYSA-N
MW463.90 g/mol
LogP3.59
Rot. Bonds7

About 1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea

1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea (PubChem CID 1226686) has the molecular formula C19H18ClN5O5S and a molecular weight of 463.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
PubChem CID1226686
Molecular FormulaC19H18ClN5O5S
Molecular Weight463.90 g/mol
Exact Mass463.07
IUPAC Name1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)nc(OC)n1
InChIInChI=1S/C19H18ClN5O5S/c1-29-17-11-16(23-19(24-17)30-2)25-31(27,28)15-8-6-13(7-9-15)21-18(26)22-14-5-3-4-12(20)10-14/h3-11H,1-2H3,(H2,21,22,26)(H,23,24,25)
InChIKeyBKBZRXSPMLJDFI-UHFFFAOYSA-N
XLogP3.59
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea (CID 1226686) is 1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea is COc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)nc(OC)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea?
The InChIKey is BKBZRXSPMLJDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O5S/c1-29-17-11-16(23-19(24-17)30-2)25-31(27,28)15-8-6-13(7-9-15)21-18(26)22-14-5-3-4-12(20)10-14/h3-11H,1-2H3,(H2,21,22,26)(H,23,24,25).
What are the key properties of 1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea?
1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea has a molecular weight of 463.90 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea is sourced from PubChem (CID 1226686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).