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

C20H24N2O6S — CID 38212117

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@@H]2COc3ccccc3O2)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)/t16-/m1/s1
InChIKeyJWTBILKSRNXEQB-MRXNPFEDSA-N
MW420.49 g/mol
LogP1.71
Rot. Bonds9

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

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide (PubChem CID 38212117) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
PubChem CID38212117
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@@H]2COc3ccccc3O2)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)/t16-/m1/s1
InChIKeyJWTBILKSRNXEQB-MRXNPFEDSA-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

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
CID 36509968
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 125071390
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 43001919
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxybenzamide
CID 3131753
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076252
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 33250548
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
3-[(4-ethoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 18104811
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 133250791
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 42910205
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(propan-2-ylamino)propanamide
CID 61248970
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
CID 24619743

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide (CID 38212117) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide is CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide?
The InChIKey is JWTBILKSRNXEQB-MRXNPFEDSA-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)/t16-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-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-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 38212117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).