N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-phenylsulfanylacetamide

C21H17ClN4O2S — CID 17220249

IUPACN-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-phenylsulfanylacetamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)CSc4ccccc4)cc3n2)cc1Cl
InChIInChI=1S/C21H17ClN4O2S/c1-28-20-10-8-15(12-17(20)22)26-24-18-9-7-14(11-19(18)25-26)23-21(27)13-29-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,23,27)
InChIKeyXJEPMOPKZGKJNA-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.81
Rot. Bonds6

About N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-phenylsulfanylacetamide

N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-phenylsulfanylacetamide (PubChem CID 17220249) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-phenylsulfanylacetamide
PubChem CID17220249
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC NameN-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-phenylsulfanylacetamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)CSc4ccccc4)cc3n2)cc1Cl
InChIInChI=1S/C21H17ClN4O2S/c1-28-20-10-8-15(12-17(20)22)26-24-18-9-7-14(11-19(18)25-26)23-21(27)13-29-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,23,27)
InChIKeyXJEPMOPKZGKJNA-UHFFFAOYSA-N
XLogP4.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-phenylsulfanylacetamide (CID 17220249) is N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-phenylsulfanylacetamide is COc1ccc(-n2nc3ccc(NC(=O)CSc4ccccc4)cc3n2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-phenylsulfanylacetamide?
The InChIKey is XJEPMOPKZGKJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-28-20-10-8-15(12-17(20)22)26-24-18-9-7-14(11-19(18)25-26)23-21(27)13-29-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,23,27).
What are the key properties of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-phenylsulfanylacetamide?
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-phenylsulfanylacetamide has a molecular weight of 424.91 g/mol, XLogP of 4.81, 6 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)benzotriazol-5-yl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 17220249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).