N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide

C18H15ClF3N5O4S — CID 36636162

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)c(OC)cc1Cl
InChIInChI=1S/C18H15ClF3N5O4S/c1-29-14-8-13(15(30-2)7-12(14)19)23-16(28)9-32-17-24-25-26-27(17)10-3-5-11(6-4-10)31-18(20,21)22/h3-8H,9H2,1-2H3,(H,23,28)
InChIKeyIZSCOUZBLVRPCY-UHFFFAOYSA-N
MW489.86 g/mol
LogP3.96
Rot. Bonds8

About N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide (PubChem CID 36636162) has the molecular formula C18H15ClF3N5O4S and a molecular weight of 489.86 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
PubChem CID36636162
Molecular FormulaC18H15ClF3N5O4S
Molecular Weight489.86 g/mol
Exact Mass489.05
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)c(OC)cc1Cl
InChIInChI=1S/C18H15ClF3N5O4S/c1-29-14-8-13(15(30-2)7-12(14)19)23-16(28)9-32-17-24-25-26-27(17)10-3-5-11(6-4-10)31-18(20,21)22/h3-8H,9H2,1-2H3,(H,23,28)
InChIKeyIZSCOUZBLVRPCY-UHFFFAOYSA-N
XLogP3.96
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.86
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide (CID 36636162) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide is COc1cc(NC(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
The InChIKey is IZSCOUZBLVRPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O4S/c1-29-14-8-13(15(30-2)7-12(14)19)23-16(28)9-32-17-24-25-26-27(17)10-3-5-11(6-4-10)31-18(20,21)22/h3-8H,9H2,1-2H3,(H,23,28).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide has a molecular weight of 489.86 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 36636162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).