1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea

C19H23BrN6O3S — CID 53110953

IUPAC1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H23BrN6O3S/c1-3-25(4-2)30(28,29)16-8-9-18-17(13-16)23-24-26(18)11-10-21-19(27)22-15-7-5-6-14(20)12-15/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,21,22,27)
InChIKeyLMHQKYKQDOJKAJ-UHFFFAOYSA-N
MW495.40 g/mol
LogP3.05
Rot. Bonds8

About 1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea

1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea (PubChem CID 53110953) has the molecular formula C19H23BrN6O3S and a molecular weight of 495.40 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
PubChem CID53110953
Molecular FormulaC19H23BrN6O3S
Molecular Weight495.40 g/mol
Exact Mass494.07
IUPAC Name1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H23BrN6O3S/c1-3-25(4-2)30(28,29)16-8-9-18-17(13-16)23-24-26(18)11-10-21-19(27)22-15-7-5-6-14(20)12-15/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,21,22,27)
InChIKeyLMHQKYKQDOJKAJ-UHFFFAOYSA-N
XLogP3.05
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 95086558
1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110994
dimethyl 2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzene-1,4-dicarboxylate
CID 53085095
methyl 4-chloro-2-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53085096
1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110907
N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064568
N,N-diethyl-1-[2-(phenylcarbamoylamino)ethyl]benzotriazole-5-carboxamide
CID 53121059
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide
CID 53064527
1-(4-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110985
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46320685
methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate
CID 53085100
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 53064559

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea (CID 53110953) is 1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea is CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCNC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
The InChIKey is LMHQKYKQDOJKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6O3S/c1-3-25(4-2)30(28,29)16-8-9-18-17(13-16)23-24-26(18)11-10-21-19(27)22-15-7-5-6-14(20)12-15/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,21,22,27).
What are the key properties of 1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea has a molecular weight of 495.40 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea is sourced from PubChem (CID 53110953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).