N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

C18H17ClN2O4S2 — CID 38112974

IUPACN-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCCS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)oc2c1
InChIInChI=1S/C18H17ClN2O4S2/c1-3-27(23,24)13-6-7-15-16(9-13)25-18(21-15)26-10-17(22)20-12-5-4-11(2)14(19)8-12/h4-9H,3,10H2,1-2H3,(H,20,22)
InChIKeyKZVLSWOUNXWRTG-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.31
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (PubChem CID 38112974) has the molecular formula C18H17ClN2O4S2 and a molecular weight of 424.93 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
PubChem CID38112974
Molecular FormulaC18H17ClN2O4S2
Molecular Weight424.93 g/mol
Exact Mass424.03
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCCS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)oc2c1
InChIInChI=1S/C18H17ClN2O4S2/c1-3-27(23,24)13-6-7-15-16(9-13)25-18(21-15)26-10-17(22)20-12-5-4-11(2)14(19)8-12/h4-9H,3,10H2,1-2H3,(H,20,22)
InChIKeyKZVLSWOUNXWRTG-UHFFFAOYSA-N
XLogP4.31
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
N-(4-chlorophenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23799713
N-(4-bromo-3-methylphenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23737397
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 23903330
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 23799347
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2369682
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 23797203
ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2378985
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836311
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 23932573
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4005742
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7963615

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (CID 38112974) is N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is CCS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)oc2c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The InChIKey is KZVLSWOUNXWRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S2/c1-3-27(23,24)13-6-7-15-16(9-13)25-18(21-15)26-10-17(22)20-12-5-4-11(2)14(19)8-12/h4-9H,3,10H2,1-2H3,(H,20,22).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide has a molecular weight of 424.93 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 38112974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).