1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea

C17H18ClFN6O3S — CID 53110907

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H18ClFN6O3S/c1-24(2)29(27,28)12-4-6-16-15(10-12)22-23-25(16)8-7-20-17(26)21-11-3-5-14(19)13(18)9-11/h3-6,9-10H,7-8H2,1-2H3,(H2,20,21,26)
InChIKeyXOHANZJJKJHUIB-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.30
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea

1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea (PubChem CID 53110907) has the molecular formula C17H18ClFN6O3S and a molecular weight of 440.89 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
PubChem CID53110907
Molecular FormulaC17H18ClFN6O3S
Molecular Weight440.89 g/mol
Exact Mass440.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H18ClFN6O3S/c1-24(2)29(27,28)12-4-6-16-15(10-12)22-23-25(16)8-7-20-17(26)21-11-3-5-14(19)13(18)9-11/h3-6,9-10H,7-8H2,1-2H3,(H2,20,21,26)
InChIKeyXOHANZJJKJHUIB-UHFFFAOYSA-N
XLogP2.30
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110852
methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate
CID 53085100
1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110953
methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53085096
3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(2-fluorophenyl)propanamide
CID 53064456
N-(3-chloro-4-fluorophenyl)-2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxypropanamide
CID 24511902
1-(4-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110985
1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110987
1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 95086558
N-(4-acetylphenyl)-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide
CID 53077664
1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110994
1-(2-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110849

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea (CID 53110907) is 1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea is CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
The InChIKey is XOHANZJJKJHUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6O3S/c1-24(2)29(27,28)12-4-6-16-15(10-12)22-23-25(16)8-7-20-17(26)21-11-3-5-14(19)13(18)9-11/h3-6,9-10H,7-8H2,1-2H3,(H2,20,21,26).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea has a molecular weight of 440.89 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea is sourced from PubChem (CID 53110907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).