1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea

C21H17ClN4O3S — CID 174407474

IUPAC1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea
SMILESCc1c(Cl)cccc1N(C(N)=O)c1ccc(C#N)cc1-c1ccccc1S(N)(=O)=O
InChIInChI=1S/C21H17ClN4O3S/c1-13-17(22)6-4-7-18(13)26(21(24)27)19-10-9-14(12-23)11-16(19)15-5-2-3-8-20(15)30(25,28)29/h2-11H,1H3,(H2,24,27)(H2,25,28,29)
InChIKeyZMJHHTOTLSIUAY-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.05
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea

1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea (PubChem CID 174407474) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea
PubChem CID174407474
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea
SMILESCc1c(Cl)cccc1N(C(N)=O)c1ccc(C#N)cc1-c1ccccc1S(N)(=O)=O
InChIInChI=1S/C21H17ClN4O3S/c1-13-17(22)6-4-7-18(13)26(21(24)27)19-10-9-14(12-23)11-16(19)15-5-2-3-8-20(15)30(25,28)29/h2-11H,1H3,(H2,24,27)(H2,25,28,29)
InChIKeyZMJHHTOTLSIUAY-UHFFFAOYSA-N
XLogP4.05
TPSA130.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-chlorophenyl)phenyl]benzenesulfonamide
CID 175024723
3-chloro-N-(4-cyanophenyl)-2-methylbenzenesulfonamide
CID 47309323
2-chloro-4-cyano-N-(2-fluorophenyl)-N-methylbenzenesulfonamide
CID 103988558
1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea
CID 22302169
4-chloro-3-(2-methylphenyl)benzonitrile
CID 172914911
3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide
CID 104600873
4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile
CID 102670777
3-amino-N-(2-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide
CID 107806930
3-chloro-N-(3-cyanophenyl)-N,2-dimethylbenzamide
CID 107096775
3-chloro-N-(2-chloro-4-cyanophenyl)-2-methylbenzamide
CID 107143579
2-(3-chloro-N-ethylsulfonyl-2-methylanilino)acetamide
CID 50895476
2-(3-chloro-N-(2,5-dichlorophenyl)sulfonyl-2-methylanilino)acetamide
CID 50895797

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea (CID 174407474) is 1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea is Cc1c(Cl)cccc1N(C(N)=O)c1ccc(C#N)cc1-c1ccccc1S(N)(=O)=O.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea?
The InChIKey is ZMJHHTOTLSIUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-13-17(22)6-4-7-18(13)26(21(24)27)19-10-9-14(12-23)11-16(19)15-5-2-3-8-20(15)30(25,28)29/h2-11H,1H3,(H2,24,27)(H2,25,28,29).
What are the key properties of 1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea?
1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea has a molecular weight of 440.91 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea is sourced from PubChem (CID 174407474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).