3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline

C18H19N5O2S2 — CID 18344480

IUPAC3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline
SMILESC=C(C)Nc1cccc(-n2nnnc2SCCS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H19N5O2S2/c1-14(2)19-15-7-6-8-16(13-15)23-18(20-21-22-23)26-11-12-27(24,25)17-9-4-3-5-10-17/h3-10,13,19H,1,11-12H2,2H3
InChIKeyLIQJJHOBUKNRSX-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.17
Rot. Bonds8

About 3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline

3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline (PubChem CID 18344480) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline.

Molecular Properties

Compound Name3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline
PubChem CID18344480
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Name3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline
SMILESC=C(C)Nc1cccc(-n2nnnc2SCCS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H19N5O2S2/c1-14(2)19-15-7-6-8-16(13-15)23-18(20-21-22-23)26-11-12-27(24,25)17-9-4-3-5-10-17/h3-10,13,19H,1,11-12H2,2H3
InChIKeyLIQJJHOBUKNRSX-UHFFFAOYSA-N
XLogP3.17
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[5-(2-phenoxyethylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 46572679
N-[3-[5-(3-methylbutylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 38842731
N-[3-[5-[2-(4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 46572642
N-[3-[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 46572672
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 55571943
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 46572572
[4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate
CID 54097335
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679670
N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 46572571
5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1-(3-methylphenyl)tetrazole
CID 47501801
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)propanamide
CID 46572745

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline?
The IUPAC name of 3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline (CID 18344480) is 3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline.
What is the SMILES notation for 3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline?
The canonical SMILES for 3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline is C=C(C)Nc1cccc(-n2nnnc2SCCS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline?
The InChIKey is LIQJJHOBUKNRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-14(2)19-15-7-6-8-16(13-15)23-18(20-21-22-23)26-11-12-27(24,25)17-9-4-3-5-10-17/h3-10,13,19H,1,11-12H2,2H3.
What are the key properties of 3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline?
3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline has a molecular weight of 401.52 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(benzenesulfonyl)ethylsulfanyl]tetrazol-1-yl]-N-prop-1-en-2-ylaniline is sourced from PubChem (CID 18344480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).