2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate

C17H16NO6S- — CID 3312735

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
SMILESO=C([O-])C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17NO6S/c19-17(20)14(10-12-4-2-1-3-5-12)18-25(21,22)13-6-7-15-16(11-13)24-9-8-23-15/h1-7,11,14,18H,8-10H2,(H,19,20)/p-1
InChIKeyCTXXQYXYLRHJBU-UHFFFAOYSA-M
MW362.38 g/mol
LogP0.10
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate (PubChem CID 3312735) has the molecular formula C17H16NO6S- and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
PubChem CID3312735
Molecular FormulaC17H16NO6S-
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
SMILESO=C([O-])C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17NO6S/c19-17(20)14(10-12-4-2-1-3-5-12)18-25(21,22)13-6-7-15-16(11-13)24-9-8-23-15/h1-7,11,14,18H,8-10H2,(H,19,20)/p-1
InChIKeyCTXXQYXYLRHJBU-UHFFFAOYSA-M
XLogP0.10
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide
CID 98398658
2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate
CID 4984236
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide
CID 45356107
(2R)-2-[(4-aminophenyl)sulfonylamino]-3-phenylpropanoate
CID 6942145
sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 139844001
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 42909960
2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 4075518
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
CID 3796406
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 2109238
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid
CID 120510749
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846846

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate (CID 3312735) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate is O=C([O-])C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate?
The InChIKey is CTXXQYXYLRHJBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17NO6S/c19-17(20)14(10-12-4-2-1-3-5-12)18-25(21,22)13-6-7-15-16(11-13)24-9-8-23-15/h1-7,11,14,18H,8-10H2,(H,19,20)/p-1.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate has a molecular weight of 362.38 g/mol, XLogP of 0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate is sourced from PubChem (CID 3312735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).