N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide

C17H26N2O5S — CID 113067211

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCN(Cc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C17H26N2O5S/c1-4-14(5-2)17(20)18-8-9-19(25(3,21)22)11-13-6-7-15-16(10-13)24-12-23-15/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3,(H,18,20)
InChIKeyNDIMVJDVEFXQIP-UHFFFAOYSA-N
MW370.47 g/mol
LogP1.73
Rot. Bonds9

About N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide

N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide (PubChem CID 113067211) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide
PubChem CID113067211
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCN(Cc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C17H26N2O5S/c1-4-14(5-2)17(20)18-8-9-19(25(3,21)22)11-13-6-7-15-16(10-13)24-12-23-15/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3,(H,18,20)
InChIKeyNDIMVJDVEFXQIP-UHFFFAOYSA-N
XLogP1.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide
CID 113067217
2-ethyl-N-[2-[(4-methylphenyl)methyl-methylsulfonylamino]ethyl]butanamide
CID 113066757
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113151358
3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide
CID 113139706
2-ethyl-N-[2-[furan-2-ylmethyl(methylsulfonyl)amino]ethyl]butanamide
CID 113066453
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(4-ethylphenyl)acetamide
CID 113151399
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanamide
CID 47097422
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-cyclopropylacetamide
CID 113151341
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
CID 61361658
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide
CID 113151369
2-methyl-N-[2-[(4-methylphenyl)methyl-methylsulfonylamino]ethyl]propanamide
CID 113066750
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 113151374

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide (CID 113067211) is N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide is CCC(CC)C(=O)NCCN(Cc1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide?
The InChIKey is NDIMVJDVEFXQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-4-14(5-2)17(20)18-8-9-19(25(3,21)22)11-13-6-7-15-16(10-13)24-12-23-15/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3,(H,18,20).
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide has a molecular weight of 370.47 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide is sourced from PubChem (CID 113067211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).