1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea

C19H23ClN6O3S — CID 53110987

IUPAC1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
SMILESCc1ccc(Cl)cc1NC(=O)NCCn1nnc2cc(S(=O)(=O)NC(C)C)ccc21
InChIInChI=1S/C19H23ClN6O3S/c1-12(2)24-30(28,29)15-6-7-18-17(11-15)23-25-26(18)9-8-21-19(27)22-16-10-14(20)5-4-13(16)3/h4-7,10-12,24H,8-9H2,1-3H3,(H2,21,22,27)
InChIKeyJKCUCIDQKLPJCP-UHFFFAOYSA-N
MW450.95 g/mol
LogP2.90
Rot. Bonds7

About 1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea

1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea (PubChem CID 53110987) has the molecular formula C19H23ClN6O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
PubChem CID53110987
Molecular FormulaC19H23ClN6O3S
Molecular Weight450.95 g/mol
Exact Mass450.12
IUPAC Name1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
SMILESCc1ccc(Cl)cc1NC(=O)NCCn1nnc2cc(S(=O)(=O)NC(C)C)ccc21
InChIInChI=1S/C19H23ClN6O3S/c1-12(2)24-30(28,29)15-6-7-18-17(11-15)23-25-26(18)9-8-21-19(27)22-16-10-14(20)5-4-13(16)3/h4-7,10-12,24H,8-9H2,1-3H3,(H2,21,22,27)
InChIKeyJKCUCIDQKLPJCP-UHFFFAOYSA-N
XLogP2.90
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110985
1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110994
tert-butyl N-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]carbamate
CID 46344407
methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53085096
1-(2-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110849
1-(4-chlorophenyl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea
CID 53110852
1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110907
N-(5-chloro-2-methylphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787431
methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate
CID 53085100
1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 95086558
dimethyl 2-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethylcarbamoylamino]benzene-1,4-dicarboxylate
CID 53084988
dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate
CID 53085095

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea (CID 53110987) is 1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea is Cc1ccc(Cl)cc1NC(=O)NCCn1nnc2cc(S(=O)(=O)NC(C)C)ccc21.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
The InChIKey is JKCUCIDQKLPJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O3S/c1-12(2)24-30(28,29)15-6-7-18-17(11-15)23-25-26(18)9-8-21-19(27)22-16-10-14(20)5-4-13(16)3/h4-7,10-12,24H,8-9H2,1-3H3,(H2,21,22,27).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea has a molecular weight of 450.95 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea is sourced from PubChem (CID 53110987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).