N-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide

C20H22FN3O3S — CID 9439323

IUPACN-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C20H22FN3O3S/c1-14-5-3-7-16(9-14)23-19(26)12-28-13-20(27)24(2)11-18(25)22-17-8-4-6-15(21)10-17/h3-10H,11-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeySFVZMXWQQXUVSR-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.90
Rot. Bonds8

About N-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide

N-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide (PubChem CID 9439323) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
PubChem CID9439323
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC NameN-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C20H22FN3O3S/c1-14-5-3-7-16(9-14)23-19(26)12-28-13-20(27)24(2)11-18(25)22-17-8-4-6-15(21)10-17/h3-10H,11-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeySFVZMXWQQXUVSR-UHFFFAOYSA-N
XLogP2.90
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide (CID 9439323) is N-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide is Cc1cccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
The InChIKey is SFVZMXWQQXUVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-14-5-3-7-16(9-14)23-19(26)12-28-13-20(27)24(2)11-18(25)22-17-8-4-6-15(21)10-17/h3-10H,11-13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide?
N-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide has a molecular weight of 403.48 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[methyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide is sourced from PubChem (CID 9439323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).