3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide

C17H20ClN5O2S — CID 142674275

IUPAC3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide
SMILESCCN(CC)n1nc2ccc(NS(=O)(=O)c3cccc(Cl)c3C)cc2n1
InChIInChI=1S/C17H20ClN5O2S/c1-4-22(5-2)23-19-15-10-9-13(11-16(15)20-23)21-26(24,25)17-8-6-7-14(18)12(17)3/h6-11,21H,4-5H2,1-3H3
InChIKeyAGZSDDOQCABZGH-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.17
Rot. Bonds6

About 3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide

3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide (PubChem CID 142674275) has the molecular formula C17H20ClN5O2S and a molecular weight of 393.90 g/mol. Its IUPAC name is 3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide
PubChem CID142674275
Molecular FormulaC17H20ClN5O2S
Molecular Weight393.90 g/mol
Exact Mass393.10
IUPAC Name3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide
SMILESCCN(CC)n1nc2ccc(NS(=O)(=O)c3cccc(Cl)c3C)cc2n1
InChIInChI=1S/C17H20ClN5O2S/c1-4-22(5-2)23-19-15-10-9-13(11-16(15)20-23)21-26(24,25)17-8-6-7-14(18)12(17)3/h6-11,21H,4-5H2,1-3H3
InChIKeyAGZSDDOQCABZGH-UHFFFAOYSA-N
XLogP3.17
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-2-methyl-N-quinoxalin-6-ylbenzenesulfonamide
CID 11244517
3-chloro-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
CID 6918870
3-chloro-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzenesulfonamide
CID 59018206
3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide
CID 59018209
N-(3-aminophenyl)-3-chloro-2-methylbenzenesulfonamide
CID 43602696
3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 122324374
3-chloro-2-methyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 60532748
3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
CID 60532701
3-chloro-N-(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)-2-methylbenzenesulfonamide
CID 58885277
3-chloro-N-(1-ethyl-3-oxo-2H-indazol-5-yl)-2-methylbenzenesulfonamide
CID 11646301
N-(4-amino-3-methoxyphenyl)-3-chloro-2-methylbenzenesulfonamide
CID 43605036
3-chloro-N-(4-cyanophenyl)-2-methylbenzenesulfonamide
CID 47309323

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide (CID 142674275) is 3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide is CCN(CC)n1nc2ccc(NS(=O)(=O)c3cccc(Cl)c3C)cc2n1.
What is the InChIKey of 3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide?
The InChIKey is AGZSDDOQCABZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2S/c1-4-22(5-2)23-19-15-10-9-13(11-16(15)20-23)21-26(24,25)17-8-6-7-14(18)12(17)3/h6-11,21H,4-5H2,1-3H3.
What are the key properties of 3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide has a molecular weight of 393.90 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(diethylamino)benzotriazol-5-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 142674275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).