N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide

C18H17ClN2O5S — CID 647492

IUPACN-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C18H17ClN2O5S/c1-11-2-3-12(6-14(11)19)20-17(22)8-27(24)9-18(23)21-13-4-5-15-16(7-13)26-10-25-15/h2-7H,8-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyONWGECLABFTDEZ-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.70
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide

N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide (PubChem CID 647492) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide
PubChem CID647492
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C18H17ClN2O5S/c1-11-2-3-12(6-14(11)19)20-17(22)8-27(24)9-18(23)21-13-4-5-15-16(7-13)26-10-25-15/h2-7H,8-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyONWGECLABFTDEZ-UHFFFAOYSA-N
XLogP2.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 2231913
N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide
CID 970896
N-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorobenzyl)sulfanyl]acetamide
CID 1292943
N-1,3-benzodioxol-5-yl-2-[(4-methylbenzyl)thio]acetamide
CID 976484
N~2~-1,3-benzodioxol-5-yl-N~1~-{2-[(3-chlorobenzyl)thio]ethyl}-N~2~-(methylsulfonyl)glycinamide
CID 2223195
N~1~-1,3-benzodioxol-5-yl-N~2~-(4-chlorobenzyl)-N~2~-(methylsulfonyl)glycinamide
CID 2224409
N-(2H-1,3-Benzodioxol-5-YL)-2-[N-(3-chloro-4-methylphenyl)4-methylbenzenesulfonamido]acetamide
CID 2278979
N-Benzo[1,3]dioxol-5-yl-2-benzylsulfanyl-propionamide
CID 2897529
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide
CID 3182019
N-1,3-benzodioxol-5-yl-2-(benzylthio)acetamide
CID 815949
2-(2-{[(2H-1,3-Benzodioxol-5-YL)carbamoyl]methanesulfinyl}-N-(4-methylphenyl)acetamido)-N-tert-butylacetamide
CID 3182022
N-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 759097

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide (CID 647492) is N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide is Cc1ccc(NC(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide?
The InChIKey is ONWGECLABFTDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c1-11-2-3-12(6-14(11)19)20-17(22)8-27(24)9-18(23)21-13-4-5-15-16(7-13)26-10-25-15/h2-7H,8-10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide has a molecular weight of 408.86 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide is sourced from PubChem (CID 647492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).