2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide

C25H29N3O6S — CID 648192

IUPAC2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide
SMILESCc1cccc(N(CC(=O)NC2CCCC2)C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H29N3O6S/c1-17-5-4-8-20(11-17)28(13-23(29)26-18-6-2-3-7-18)25(31)15-35(32)14-24(30)27-19-9-10-21-22(12-19)34-16-33-21/h4-5,8-12,18H,2-3,6-7,13-16H2,1H3,(H,26,29)(H,27,30)
InChIKeyWNSBLEIZGDYXMW-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.50
Rot. Bonds9

About 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide

2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide (PubChem CID 648192) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide
PubChem CID648192
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Name2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide
SMILESCc1cccc(N(CC(=O)NC2CCCC2)C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H29N3O6S/c1-17-5-4-8-20(11-17)28(13-23(29)26-18-6-2-3-7-18)25(31)15-35(32)14-24(30)27-19-9-10-21-22(12-19)34-16-33-21/h4-5,8-12,18H,2-3,6-7,13-16H2,1H3,(H,26,29)(H,27,30)
InChIKeyWNSBLEIZGDYXMW-UHFFFAOYSA-N
XLogP2.50
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide with MolForge

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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-N'-(4-methylcyclohexyl)ethanediamide
CID 2223231
Benzyl 2-[(1,3-benzodioxol-5-ylamino)carbonyl]-1-pyrrolidinecarboxylate
CID 2876217
N-Benzo[1,3]dioxol-5-yl-2-(methanesulfonyl-phenyl-amino)-acetamide
CID 645332
N-1,3-benzodioxol-5-yl-2-[(4-methylbenzyl)thio]acetamide
CID 976484
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 982218
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 986751
N~1~-1,3-benzodioxol-5-yl-N~2~-benzyl-N~2~-(methylsulfonyl)glycinamide
CID 1082608
N-Benzo[1,3]dioxol-5-ylmethyl-2-[(3,4-dimethoxy-phenyl)-methanesulfonyl-amino]-acetamide
CID 1091447
N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydroindol-1-yl)acetamide
CID 2064203
N~2~-1,3-benzodioxol-5-yl-N~1~-{2-[(3-chlorobenzyl)thio]ethyl}-N~2~-(methylsulfonyl)glycinamide
CID 2223195

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide?
The IUPAC name of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide (CID 648192) is 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide.
What is the SMILES notation for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide?
The canonical SMILES for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide is Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)CS(=O)CC(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide?
The InChIKey is WNSBLEIZGDYXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-17-5-4-8-20(11-17)28(13-23(29)26-18-6-2-3-7-18)25(31)15-35(32)14-24(30)27-19-9-10-21-22(12-19)34-16-33-21/h4-5,8-12,18H,2-3,6-7,13-16H2,1H3,(H,26,29)(H,27,30).
What are the key properties of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide?
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide has a molecular weight of 499.59 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)-N-cyclopentylacetamide is sourced from PubChem (CID 648192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).