N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide

C21H19ClN4O3S — CID 169372023

IUPACN-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(-n2nc3cc(C)c(NS(=O)(=O)c4ccc(C)cc4)cc3n2)cc1Cl
InChIInChI=1S/C21H19ClN4O3S/c1-13-4-7-16(8-5-13)30(27,28)25-18-12-20-19(10-14(18)2)23-26(24-20)15-6-9-21(29-3)17(22)11-15/h4-12,25H,1-3H3
InChIKeyHTZKSHLIRHAVKH-UHFFFAOYSA-N
MW442.93 g/mol
LogP4.50
Rot. Bonds5

About N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide

N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide (PubChem CID 169372023) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide
PubChem CID169372023
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC NameN-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(-n2nc3cc(C)c(NS(=O)(=O)c4ccc(C)cc4)cc3n2)cc1Cl
InChIInChI=1S/C21H19ClN4O3S/c1-13-4-7-16(8-5-13)30(27,28)25-18-12-20-19(10-14(18)2)23-26(24-20)15-6-9-21(29-3)17(22)11-15/h4-12,25H,1-3H3
InChIKeyHTZKSHLIRHAVKH-UHFFFAOYSA-N
XLogP4.50
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzenesulfonamide
CID 17220334
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]methanesulfonamide
CID 1091853
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide
CID 23992403
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 1344053
2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine
CID 168582352
4-methyl-N-(2,4,5-trimethylphenyl)benzenesulfonamide
CID 59317382
N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methylbenzenesulfonamide
CID 169371169
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 23960748
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17315299
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 23961305
2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide
CID 23821651
4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide (CID 169372023) is N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide is COc1ccc(-n2nc3cc(C)c(NS(=O)(=O)c4ccc(C)cc4)cc3n2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide?
The InChIKey is HTZKSHLIRHAVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-13-4-7-16(8-5-13)30(27,28)25-18-12-20-19(10-14(18)2)23-26(24-20)15-6-9-21(29-3)17(22)11-15/h4-12,25H,1-3H3.
What are the key properties of N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide?
N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide has a molecular weight of 442.93 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169372023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).