N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide

C20H24N2O6S — CID 25161616

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C20H24N2O6S/c1-2-26-15-7-9-17(10-8-15)29(24,25)22-12-11-20(23)21-13-16-14-27-18-5-3-4-6-19(18)28-16/h3-10,16,22H,2,11-14H2,1H3,(H,21,23)
InChIKeyJWTBILKSRNXEQB-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.71
Rot. Bonds9

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide (PubChem CID 25161616) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
PubChem CID25161616
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C20H24N2O6S/c1-2-26-15-7-9-17(10-8-15)29(24,25)22-12-11-20(23)21-13-16-14-27-18-5-3-4-6-19(18)28-16/h3-10,16,22H,2,11-14H2,1H3,(H,21,23)
InChIKeyJWTBILKSRNXEQB-UHFFFAOYSA-N
XLogP1.71
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7-Benzenesulfonyl-2,3-dihydro-benzo[1,4]dioxin-2(R)-ylmethyl)-methyl-amine
CID 11652654
1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 4878006
N-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-3-morpholin-4-yl-propionamide
CID 2919134
2-[(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-methyl-amino]-N-(2-methoxy-ethyl)-acetamide
CID 649997
2,3-Dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 3782995
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 18209353
3-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(2-methoxyphenoxy)ethyl]propanamide
CID 24979967
3,4-dimethoxy-N-[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 134148037
DPP IV/hCA II-IN-1
CID 165413025
4-[2-(2,3-Dihydro-1,4-benzodioxin-3-ylmethylamino)ethoxy]benzenesulfonamide;hydrochloride
CID 168270594
4-[3-Amino-3-(2,3-dihydro-1,4-benzodioxin-3-yl)propoxy]-3-methoxybenzenesulfonamide
CID 168287430
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 4879024

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide (CID 25161616) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide is CCOc1ccc(S(=O)(=O)NCCC(=O)NCC2COc3ccccc3O2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide?
The InChIKey is JWTBILKSRNXEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-2-26-15-7-9-17(10-8-15)29(24,25)22-12-11-20(23)21-13-16-14-27-18-5-3-4-6-19(18)28-16/h3-10,16,22H,2,11-14H2,1H3,(H,21,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide has a molecular weight of 420.49 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 25161616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).