N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide

C22H20Cl2N6O3S2 — CID 18726442

IUPACN-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C22H20Cl2N6O3S2/c1-2-17(28-35(32,33)22-10-9-20(34-22)18-8-3-4-11-25-18)19(31)13-30-27-21(26-29-30)12-14-15(23)6-5-7-16(14)24/h3-11,17,28H,2,12-13H2,1H3
InChIKeyGPZHNURQMDIBEV-UHFFFAOYSA-N
MW551.48 g/mol
LogP4.02
Rot. Bonds10

About N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide

N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide (PubChem CID 18726442) has the molecular formula C22H20Cl2N6O3S2 and a molecular weight of 551.48 g/mol. Its IUPAC name is N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide
PubChem CID18726442
Molecular FormulaC22H20Cl2N6O3S2
Molecular Weight551.48 g/mol
Exact Mass550.04
IUPAC NameN-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C22H20Cl2N6O3S2/c1-2-17(28-35(32,33)22-10-9-20(34-22)18-8-3-4-11-25-18)19(31)13-30-27-21(26-29-30)12-14-15(23)6-5-7-16(14)24/h3-11,17,28H,2,12-13H2,1H3
InChIKeyGPZHNURQMDIBEV-UHFFFAOYSA-N
XLogP4.02
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The IUPAC name of N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide (CID 18726442) is N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide.
What is the SMILES notation for N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The canonical SMILES for N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide is CCC(NS(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)Cn1nnc(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The InChIKey is GPZHNURQMDIBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O3S2/c1-2-17(28-35(32,33)22-10-9-20(34-22)18-8-3-4-11-25-18)19(31)13-30-27-21(26-29-30)12-14-15(23)6-5-7-16(14)24/h3-11,17,28H,2,12-13H2,1H3.
What are the key properties of N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide?
N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide has a molecular weight of 551.48 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-2-oxopentan-3-yl]-5-pyridin-2-ylthiophene-2-sulfonamide is sourced from PubChem (CID 18726442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).