N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide

C21H25N3O7S2 — CID 42939232

IUPACN-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(OCC(N)=O)c1
InChIInChI=1S/C21H25N3O7S2/c1-32-10-7-17(21(26)23-14-3-2-4-15(11-14)31-13-20(22)25)24-33(27,28)16-5-6-18-19(12-16)30-9-8-29-18/h2-6,11-12,17,24H,7-10,13H2,1H3,(H2,22,25)(H,23,26)
InChIKeyAXXCELFHCWNOHD-UHFFFAOYSA-N
MW495.58 g/mol
LogP1.36
Rot. Bonds11

About N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide

N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide (PubChem CID 42939232) has the molecular formula C21H25N3O7S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
PubChem CID42939232
Molecular FormulaC21H25N3O7S2
Molecular Weight495.58 g/mol
Exact Mass495.11
IUPAC NameN-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(OCC(N)=O)c1
InChIInChI=1S/C21H25N3O7S2/c1-32-10-7-17(21(26)23-14-3-2-4-15(11-14)31-13-20(22)25)24-33(27,28)16-5-6-18-19(12-16)30-9-8-29-18/h2-6,11-12,17,24H,7-10,13H2,1H3,(H2,22,25)(H,23,26)
InChIKeyAXXCELFHCWNOHD-UHFFFAOYSA-N
XLogP1.36
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 24535948
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24681326
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide
CID 16622109
2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-[3-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 43057833
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55323915
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 4811481
N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 18155389
N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 22109191
2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
CID 55653859
N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4806782
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
CID 41093609

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide?
The IUPAC name of N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide (CID 42939232) is N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide?
The canonical SMILES for N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(OCC(N)=O)c1.
What is the InChIKey of N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide?
The InChIKey is AXXCELFHCWNOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S2/c1-32-10-7-17(21(26)23-14-3-2-4-15(11-14)31-13-20(22)25)24-33(27,28)16-5-6-18-19(12-16)30-9-8-29-18/h2-6,11-12,17,24H,7-10,13H2,1H3,(H2,22,25)(H,23,26).
What are the key properties of N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide?
N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide has a molecular weight of 495.58 g/mol, XLogP of 1.36, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide is sourced from PubChem (CID 42939232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).