N-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C18H17F2N5OS2 — CID 4570741

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2ccc(SC(F)F)cc2)c(C)c1
InChIInChI=1S/C18H17F2N5OS2/c1-11-3-8-15(12(2)9-11)25-18(22-23-24-25)27-10-16(26)21-13-4-6-14(7-5-13)28-17(19)20/h3-9,17H,10H2,1-2H3,(H,21,26)
InChIKeyKOXGTMHHOJNBRX-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.32
Rot. Bonds7

About N-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 4570741) has the molecular formula C18H17F2N5OS2 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID4570741
Molecular FormulaC18H17F2N5OS2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2ccc(SC(F)F)cc2)c(C)c1
InChIInChI=1S/C18H17F2N5OS2/c1-11-3-8-15(12(2)9-11)25-18(22-23-24-25)27-10-16(26)21-13-4-6-14(7-5-13)28-17(19)20/h3-9,17H,10H2,1-2H3,(H,21,26)
InChIKeyKOXGTMHHOJNBRX-UHFFFAOYSA-N
XLogP4.32
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 4570741) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(SC(F)F)cc2)c(C)c1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is KOXGTMHHOJNBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5OS2/c1-11-3-8-15(12(2)9-11)25-18(22-23-24-25)27-10-16(26)21-13-4-6-14(7-5-13)28-17(19)20/h3-9,17H,10H2,1-2H3,(H,21,26).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 421.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 4570741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).