N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide

C25H28ClN3O6S — CID 118869832

IUPACN-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide
SMILESO=C(CN(Cc1ccccc1Cl)C1CCCC1)NC(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H28ClN3O6S/c26-20-8-4-1-5-17(20)12-29(19-6-2-3-7-19)13-23(30)28-25(32)15-36(33)14-24(31)27-18-9-10-21-22(11-18)35-16-34-21/h1,4-5,8-11,19H,2-3,6-7,12-16H2,(H,27,31)(H,28,30,32)
InChIKeyGFZGUTNLBXGUDQ-UHFFFAOYSA-N
MW534.03 g/mol
LogP2.84
Rot. Bonds10

About N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide

N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide (PubChem CID 118869832) has the molecular formula C25H28ClN3O6S and a molecular weight of 534.03 g/mol. Its IUPAC name is N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide.

Molecular Properties

Compound NameN-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide
PubChem CID118869832
Molecular FormulaC25H28ClN3O6S
Molecular Weight534.03 g/mol
Exact Mass533.14
IUPAC NameN-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide
SMILESO=C(CN(Cc1ccccc1Cl)C1CCCC1)NC(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H28ClN3O6S/c26-20-8-4-1-5-17(20)12-29(19-6-2-3-7-19)13-23(30)28-25(32)15-36(33)14-24(31)27-18-9-10-21-22(11-18)35-16-34-21/h1,4-5,8-11,19H,2-3,6-7,12-16H2,(H,27,31)(H,28,30,32)
InChIKeyGFZGUTNLBXGUDQ-UHFFFAOYSA-N
XLogP2.84
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.03
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide with MolForge

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Related Compounds

2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide
CID 98091890
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetic acid
CID 861495
2-[acetyl(cycloheptyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 113166420
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide
CID 3182274
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 9057833
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[cycloheptyl(methyl)amino]acetamide
CID 18127481
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide
CID 3182169
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide
CID 98092162
N-(1,3-benzodioxol-5-yl)-3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanamide
CID 84568594
2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide
CID 3182163
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide
CID 3182333

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide?
The IUPAC name of N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide (CID 118869832) is N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide.
What is the SMILES notation for N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide?
The canonical SMILES for N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide is O=C(CN(Cc1ccccc1Cl)C1CCCC1)NC(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide?
The InChIKey is GFZGUTNLBXGUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O6S/c26-20-8-4-1-5-17(20)12-29(19-6-2-3-7-19)13-23(30)28-25(32)15-36(33)14-24(31)27-18-9-10-21-22(11-18)35-16-34-21/h1,4-5,8-11,19H,2-3,6-7,12-16H2,(H,27,31)(H,28,30,32).
What are the key properties of N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide?
N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide has a molecular weight of 534.03 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-[(2-chlorophenyl)methyl-cyclopentylamino]acetamide is sourced from PubChem (CID 118869832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).