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

C19H24N6O3S — CID 53110994

IUPAC1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
SMILESCc1cccc(NC(=O)NCCn2nnc3cc(S(=O)(=O)NC(C)C)ccc32)c1
InChIInChI=1S/C19H24N6O3S/c1-13(2)23-29(27,28)16-7-8-18-17(12-16)22-24-25(18)10-9-20-19(26)21-15-6-4-5-14(3)11-15/h4-8,11-13,23H,9-10H2,1-3H3,(H2,20,21,26)
InChIKeyXDRSQPWWQQPNBS-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.25
Rot. Bonds7

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

1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea (PubChem CID 53110994) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
PubChem CID53110994
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
SMILESCc1cccc(NC(=O)NCCn2nnc3cc(S(=O)(=O)NC(C)C)ccc32)c1
InChIInChI=1S/C19H24N6O3S/c1-13(2)23-29(27,28)16-7-8-18-17(12-16)22-24-25(18)10-9-20-19(26)21-15-6-4-5-14(3)11-15/h4-8,11-13,23H,9-10H2,1-3H3,(H2,20,21,26)
InChIKeyXDRSQPWWQQPNBS-UHFFFAOYSA-N
XLogP2.25
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.25
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-(5-chloro-2-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110987
tert-butyl N-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]carbamate
CID 46344407
1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110953
N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064370
1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121084
methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53121135
N-cyclopentyl-1-[2-[(3,5-dimethylphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121155
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
1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121111
methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate
CID 53085100

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea (CID 53110994) is 1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea is Cc1cccc(NC(=O)NCCn2nnc3cc(S(=O)(=O)NC(C)C)ccc32)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
The InChIKey is XDRSQPWWQQPNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-13(2)23-29(27,28)16-7-8-18-17(12-16)22-24-25(18)10-9-20-19(26)21-15-6-4-5-14(3)11-15/h4-8,11-13,23H,9-10H2,1-3H3,(H2,20,21,26).
What are the key properties of 1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea has a molecular weight of 416.51 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea is sourced from PubChem (CID 53110994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).