methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate

C19H21NO6S — CID 38255043

IUPACmethyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(C)cc1
InChIInChI=1S/C19H21NO6S/c1-13-3-5-14(6-4-13)16(12-19(21)24-2)20-27(22,23)15-7-8-17-18(11-15)26-10-9-25-17/h3-8,11,16,20H,9-10,12H2,1-2H3/t16-/m0/s1
InChIKeyCGONDMJHOFCPGQ-INIZCTEOSA-N
MW391.45 g/mol
LogP2.35
Rot. Bonds6

About methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate

methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate (PubChem CID 38255043) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate
PubChem CID38255043
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Namemethyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(C)cc1
InChIInChI=1S/C19H21NO6S/c1-13-3-5-14(6-4-13)16(12-19(21)24-2)20-27(22,23)15-7-8-17-18(11-15)26-10-9-25-17/h3-8,11,16,20H,9-10,12H2,1-2H3/t16-/m0/s1
InChIKeyCGONDMJHOFCPGQ-INIZCTEOSA-N
XLogP2.35
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43001317
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide
CID 122178463
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110278495
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate
CID 40565105
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
methyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate
CID 75937370
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115477966
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate
CID 65235132
methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate
CID 55434640

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate (CID 38255043) is methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate is COC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(C)cc1.
What is the InChIKey of methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate?
The InChIKey is CGONDMJHOFCPGQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-13-3-5-14(6-4-13)16(12-19(21)24-2)20-27(22,23)15-7-8-17-18(11-15)26-10-9-25-17/h3-8,11,16,20H,9-10,12H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate?
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate has a molecular weight of 391.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 38255043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).