2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide

C17H14ClF2N5O3S — CID 1017213

IUPAC2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide
SMILESCOc1cc(-n2nnnc2SCC(=O)Nc2ccc(F)c(F)c2)c(OC)cc1Cl
InChIInChI=1S/C17H14ClF2N5O3S/c1-27-14-7-13(15(28-2)6-10(14)18)25-17(22-23-24-25)29-8-16(26)21-9-3-4-11(19)12(20)5-9/h3-7H,8H2,1-2H3,(H,21,26)
InChIKeyJWHJJOHFJQUOFW-UHFFFAOYSA-N
MW441.85 g/mol
LogP3.34
Rot. Bonds7

About 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide

2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide (PubChem CID 1017213) has the molecular formula C17H14ClF2N5O3S and a molecular weight of 441.85 g/mol. Its IUPAC name is 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide
PubChem CID1017213
Molecular FormulaC17H14ClF2N5O3S
Molecular Weight441.85 g/mol
Exact Mass441.05
IUPAC Name2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide
SMILESCOc1cc(-n2nnnc2SCC(=O)Nc2ccc(F)c(F)c2)c(OC)cc1Cl
InChIInChI=1S/C17H14ClF2N5O3S/c1-27-14-7-13(15(28-2)6-10(14)18)25-17(22-23-24-25)29-8-16(26)21-9-3-4-11(19)12(20)5-9/h3-7H,8H2,1-2H3,(H,21,26)
InChIKeyJWHJJOHFJQUOFW-UHFFFAOYSA-N
XLogP3.34
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(1-tetrazolyl)phenoxy]acetamide
CID 1139897
ethyl {[1-(4-chloro-2,5-dimethoxyphenyl)-1H-tetrazol-5-yl]thio}acetate
CID 1017208
N-(2-methoxyphenyl)-2-{[1-(3-methoxyphenyl)-1H-tetrazol-5-yl]thio}acetamide
CID 1075013
N-(2,5-Dimethoxy-phenyl)-2-[1-(2-fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 645149
1-(4-Chloro-2,5-dimethoxyphenyl)-5-methylsulfanyltetrazole
CID 1079816
2-[1-(2,5-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-(2-methoxy-phenyl)-acetamide
CID 1175418
1-({[1-(4-chloro-2,5-dimethoxyphenyl)-1H-tetrazol-5-yl]thio}acetyl)-4-(4-fluorophenyl)piperazine
CID 1263508
Cambridge id 7207102
CID 2930338
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4364397
N-(2-fluorophenyl)-2-((1-(3-methoxyphenyl)-1H-tetrazol-5-yl)thio)acetamide
CID 6491225
N-(2,5-Dimethoxyphenyl)-2-{[1-(4-fluorophenyl)-1,2,3,4-tetrazol-5-YL]sulfanyl}acetamide
CID 1175647
2-[1-(4-fluorophenyl)(1,2,3,4-tetraazol-5-ylthio)]-N-(3-methoxyphenyl)acetamid e
CID 3150664

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide (CID 1017213) is 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide is COc1cc(-n2nnnc2SCC(=O)Nc2ccc(F)c(F)c2)c(OC)cc1Cl.
What is the InChIKey of 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide?
The InChIKey is JWHJJOHFJQUOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N5O3S/c1-27-14-7-13(15(28-2)6-10(14)18)25-17(22-23-24-25)29-8-16(26)21-9-3-4-11(19)12(20)5-9/h3-7H,8H2,1-2H3,(H,21,26).
What are the key properties of 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide?
2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide has a molecular weight of 441.85 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 1017213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).