(5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate

C21H24ClNO7S — CID 31545598

IUPAC(5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
SMILESCOc1ccc(Cl)cc1COC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C
InChIInChI=1S/C21H24ClNO7S/c1-13(2)20(21(24)30-12-14-10-15(22)4-6-17(14)27-3)23-31(25,26)16-5-7-18-19(11-16)29-9-8-28-18/h4-7,10-11,13,20,23H,8-9,12H2,1-3H3/t20-/m0/s1
InChIKeyJIBMZIGPWUGSHD-FQEVSTJZSA-N
MW469.94 g/mol
LogP3.17
Rot. Bonds8

About (5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate

(5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate (PubChem CID 31545598) has the molecular formula C21H24ClNO7S and a molecular weight of 469.94 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
PubChem CID31545598
Molecular FormulaC21H24ClNO7S
Molecular Weight469.94 g/mol
Exact Mass469.10
IUPAC Name(5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
SMILESCOc1ccc(Cl)cc1COC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C
InChIInChI=1S/C21H24ClNO7S/c1-13(2)20(21(24)30-12-14-10-15(22)4-6-17(14)27-3)23-31(25,26)16-5-7-18-19(11-16)29-9-8-28-18/h4-7,10-11,13,20,23H,8-9,12H2,1-3H3/t20-/m0/s1
InChIKeyJIBMZIGPWUGSHD-FQEVSTJZSA-N
XLogP3.17
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.94
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate with MolForge

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 41082773
(4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 41169931
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3890124
(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462966
(2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462964
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 5042428
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
[2-(cyclopentylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3576368
[2-(cyclohexylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 4028398
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutanamide
CID 55677687
(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567916
N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 55334987

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate (CID 31545598) is (5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate is COc1ccc(Cl)cc1COC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
The InChIKey is JIBMZIGPWUGSHD-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24ClNO7S/c1-13(2)20(21(24)30-12-14-10-15(22)4-6-17(14)27-3)23-31(25,26)16-5-7-18-19(11-16)29-9-8-28-18/h4-7,10-11,13,20,23H,8-9,12H2,1-3H3/t20-/m0/s1.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
(5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate has a molecular weight of 469.94 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate is sourced from PubChem (CID 31545598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).