1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C21H21ClN4O4S — CID 121316859

IUPAC1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)ccc1OCCl
InChIInChI=1S/C21H21ClN4O4S/c1-15-11-18(6-9-20(15)30-14-22)26-31(28,29)19-7-4-17(5-8-19)25-21(27)24-13-16-3-2-10-23-12-16/h2-12,26H,13-14H2,1H3,(H2,24,25,27)
InChIKeyLOCNRLOHDLOWCU-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.09
Rot. Bonds8

About 1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 121316859) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID121316859
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)ccc1OCCl
InChIInChI=1S/C21H21ClN4O4S/c1-15-11-18(6-9-20(15)30-14-22)26-31(28,29)19-7-4-17(5-8-19)25-21(27)24-13-16-3-2-10-23-12-16/h2-12,26H,13-14H2,1H3,(H2,24,25,27)
InChIKeyLOCNRLOHDLOWCU-UHFFFAOYSA-N
XLogP4.09
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929337
1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610775
1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610832
1-[4-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610341
1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610845
1-[4-[(5-fluoro-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611256
1-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610132
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[(6-methyl-2-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611565
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929341
N,N-dimethyl-2-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylamino]benzamide
CID 66611046

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 121316859) is 1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)ccc1OCCl.
What is the InChIKey of 1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is LOCNRLOHDLOWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-15-11-18(6-9-20(15)30-14-22)26-31(28,29)19-7-4-17(5-8-19)25-21(27)24-13-16-3-2-10-23-12-16/h2-12,26H,13-14H2,1H3,(H2,24,25,27).
What are the key properties of 1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 460.94 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 121316859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).