2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

C17H13F2N5O3S — CID 27136128

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
SMILESO=C(CSc1nnnn1Cc1ccccc1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C17H13F2N5O3S/c18-17(19)26-13-7-6-12(8-14(13)27-17)20-15(25)10-28-16-21-22-23-24(16)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,25)
InChIKeyLOJAJCCWTVOLBU-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.77
Rot. Bonds6

About 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 27136128) has the molecular formula C17H13F2N5O3S and a molecular weight of 405.39 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
PubChem CID27136128
Molecular FormulaC17H13F2N5O3S
Molecular Weight405.39 g/mol
Exact Mass405.07
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
SMILESO=C(CSc1nnnn1Cc1ccccc1)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C17H13F2N5O3S/c18-17(19)26-13-7-6-12(8-14(13)27-17)20-15(25)10-28-16-21-22-23-24(16)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,25)
InChIKeyLOJAJCCWTVOLBU-UHFFFAOYSA-N
XLogP2.77
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2529885
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 27136190
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 27135863
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2425975
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 7977646
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4676159
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 7876318
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402808
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 27135865
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
2-(1-benzyltetrazol-5-yl)sulfanyl-N-tert-butylacetamide
CID 51258381
2-(1-benzyltetrazol-5-yl)sulfanylacetamide
CID 893684

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (CID 27136128) is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is O=C(CSc1nnnn1Cc1ccccc1)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is LOJAJCCWTVOLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O3S/c18-17(19)26-13-7-6-12(8-14(13)27-17)20-15(25)10-28-16-21-22-23-24(16)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,25).
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 405.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 27136128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).