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

C17H28N6O3S — CID 95086558

IUPAC1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
SMILESCC[C@@H](C)NC(=O)NCCn1nnc2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C17H28N6O3S/c1-5-13(4)19-17(24)18-10-11-23-16-9-8-14(12-15(16)20-21-23)27(25,26)22(6-2)7-3/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,18,19,24)/t13-/m1/s1
InChIKeyQQSJMCWPKSSZJR-CYBMUJFWSA-N
MW396.52 g/mol
LogP1.56
Rot. Bonds9

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

1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea (PubChem CID 95086558) has the molecular formula C17H28N6O3S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
PubChem CID95086558
Molecular FormulaC17H28N6O3S
Molecular Weight396.52 g/mol
Exact Mass396.19
IUPAC Name1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
SMILESCC[C@@H](C)NC(=O)NCCn1nnc2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C17H28N6O3S/c1-5-13(4)19-17(24)18-10-11-23-16-9-8-14(12-15(16)20-21-23)27(25,26)22(6-2)7-3/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,18,19,24)/t13-/m1/s1
InChIKeyQQSJMCWPKSSZJR-CYBMUJFWSA-N
XLogP1.56
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110953
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
N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064568
N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064515
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 53064559
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide
CID 53064527
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46320685
N,N-diethyl-1-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]benzotriazole-5-sulfonamide
CID 53077787
1-(4-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110985
1-(3-chloro-4-fluorophenyl)-3-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110907
methyl 2-[2-[5-(dimethylsulfamoyl)benzotriazol-1-yl]ethylcarbamoylamino]-4-methylbenzoate
CID 53085100

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
The IUPAC name of 1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea (CID 95086558) is 1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
The canonical SMILES for 1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea is CC[C@@H](C)NC(=O)NCCn1nnc2cc(S(=O)(=O)N(CC)CC)ccc21.
What is the InChIKey of 1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
The InChIKey is QQSJMCWPKSSZJR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H28N6O3S/c1-5-13(4)19-17(24)18-10-11-23-16-9-8-14(12-15(16)20-21-23)27(25,26)22(6-2)7-3/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,18,19,24)/t13-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea?
1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea has a molecular weight of 396.52 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea is sourced from PubChem (CID 95086558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).