N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C16H22N6O3S2 — CID 653291

IUPACN-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1
InChIInChI=1S/C16H22N6O3S2/c1-12-5-3-4-10-22(12)27(24,25)14-8-6-13(7-9-14)17-15(23)11-26-16-18-19-20-21(16)2/h6-9,12H,3-5,10-11H2,1-2H3,(H,17,23)
InChIKeyYLNGQNDVPPMMBB-UHFFFAOYSA-N
MW410.53 g/mol
LogP1.50
Rot. Bonds6

About N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 653291) has the molecular formula C16H22N6O3S2 and a molecular weight of 410.53 g/mol. Its IUPAC name is N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID653291
Molecular FormulaC16H22N6O3S2
Molecular Weight410.53 g/mol
Exact Mass410.12
IUPAC NameN-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1
InChIInChI=1S/C16H22N6O3S2/c1-12-5-3-4-10-22(12)27(24,25)14-8-6-13(7-9-14)17-15(23)11-26-16-18-19-20-21(16)2/h6-9,12H,3-5,10-11H2,1-2H3,(H,17,23)
InChIKeyYLNGQNDVPPMMBB-UHFFFAOYSA-N
XLogP1.50
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 653291) is N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is CC1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1.
What is the InChIKey of N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is YLNGQNDVPPMMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S2/c1-12-5-3-4-10-22(12)27(24,25)14-8-6-13(7-9-14)17-15(23)11-26-16-18-19-20-21(16)2/h6-9,12H,3-5,10-11H2,1-2H3,(H,17,23).
What are the key properties of N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 410.53 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 653291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).