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

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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).