2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide

C22H19ClN4O2S — CID 2040426

IUPAC2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)CSc4ccc(Cl)cc4)cc3n2)cc1
InChIInChI=1S/C22H19ClN4O2S/c1-14-11-20-21(26-27(25-20)16-5-7-17(29-2)8-6-16)12-19(14)24-22(28)13-30-18-9-3-15(23)4-10-18/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyPKFKVEMFAFPTBT-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.12
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide (PubChem CID 2040426) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
PubChem CID2040426
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)CSc4ccc(Cl)cc4)cc3n2)cc1
InChIInChI=1S/C22H19ClN4O2S/c1-14-11-20-21(26-27(25-20)16-5-7-17(29-2)8-6-16)12-19(14)24-22(28)13-30-18-9-3-15(23)4-10-18/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyPKFKVEMFAFPTBT-UHFFFAOYSA-N
XLogP5.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide (CID 2040426) is 2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide is COc1ccc(-n2nc3cc(C)c(NC(=O)CSc4ccc(Cl)cc4)cc3n2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide?
The InChIKey is PKFKVEMFAFPTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-14-11-20-21(26-27(25-20)16-5-7-17(29-2)8-6-16)12-19(14)24-22(28)13-30-18-9-3-15(23)4-10-18/h3-12H,13H2,1-2H3,(H,24,28).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide has a molecular weight of 438.94 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide is sourced from PubChem (CID 2040426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).