N-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide

C20H22N6O3S — CID 24792569

IUPACN-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide
SMILESCCc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc1
InChIInChI=1S/C20H22N6O3S/c1-3-15-4-6-16(7-5-15)22-19(27)11-30(29)12-20(28)23-17-8-9-18(14(2)10-17)26-13-21-24-25-26/h4-10,13H,3,11-12H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyFEJDNFJGJKXZSD-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.86
Rot. Bonds8

About N-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide

N-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide (PubChem CID 24792569) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide
PubChem CID24792569
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC NameN-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide
SMILESCCc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc1
InChIInChI=1S/C20H22N6O3S/c1-3-15-4-6-16(7-5-15)22-19(27)11-30(29)12-20(28)23-17-8-9-18(14(2)10-17)26-13-21-24-25-26/h4-10,13H,3,11-12H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyFEJDNFJGJKXZSD-UHFFFAOYSA-N
XLogP1.86
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide (CID 24792569) is N-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide is CCc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide?
The InChIKey is FEJDNFJGJKXZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-3-15-4-6-16(7-5-15)22-19(27)11-30(29)12-20(28)23-17-8-9-18(14(2)10-17)26-13-21-24-25-26/h4-10,13H,3,11-12H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of N-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide?
N-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide has a molecular weight of 426.50 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[2-[3-methyl-4-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfinylacetamide is sourced from PubChem (CID 24792569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).