2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide

C25H29N3O6S — CID 3182274

IUPAC2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide
SMILESO=C(CS(=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H29N3O6S/c29-23(26-18-7-3-1-4-8-18)14-28(20-9-5-2-6-10-20)25(31)16-35(32)15-24(30)27-19-11-12-21-22(13-19)34-17-33-21/h2,5-6,9-13,18H,1,3-4,7-8,14-17H2,(H,26,29)(H,27,30)
InChIKeyBLELHKZVBJZVNW-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.58
Rot. Bonds9

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

2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide (PubChem CID 3182274) 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]anilino)-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide
PubChem CID3182274
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Name2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide
SMILESO=C(CS(=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H29N3O6S/c29-23(26-18-7-3-1-4-8-18)14-28(20-9-5-2-6-10-20)25(31)16-35(32)15-24(30)27-19-11-12-21-22(13-19)34-17-33-21/h2,5-6,9-13,18H,1,3-4,7-8,14-17H2,(H,26,29)(H,27,30)
InChIKeyBLELHKZVBJZVNW-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide
CID 98092088
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-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide
CID 98092071
2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide
CID 98091890
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-fluoroanilino)-N-cyclopentylpropanamide
CID 25452923
2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide
CID 40657105
N-cyclohexyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-methylanilino)acetamide
CID 3182279
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-4-fluoroanilino)-N-cyclohexylpropanamide
CID 3182338
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
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide
CID 3182333
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-methylanilino)-N-cyclopentylpropanamide
CID 25452734

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide?
The IUPAC name of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide (CID 3182274) is 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide.
What is the SMILES notation for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide?
The canonical SMILES for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide is O=C(CS(=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide?
The InChIKey is BLELHKZVBJZVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c29-23(26-18-7-3-1-4-8-18)14-28(20-9-5-2-6-10-20)25(31)16-35(32)15-24(30)27-19-11-12-21-22(13-19)34-17-33-21/h2,5-6,9-13,18H,1,3-4,7-8,14-17H2,(H,26,29)(H,27,30).
What are the key properties of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide?
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide has a molecular weight of 499.59 g/mol, XLogP of 2.58, 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]anilino)-N-cyclohexylacetamide is sourced from PubChem (CID 3182274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).