(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

C19H20BrNO6S — CID 16565625

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C19H20BrNO6S/c1-12-3-5-15(6-4-12)28(23,24)21-13(2)19(22)27-11-14-9-17-18(10-16(14)20)26-8-7-25-17/h3-6,9-10,13,21H,7-8,11H2,1-2H3/t13-/m0/s1
InChIKeyKKAJWIOIHANJLT-ZDUSSCGKSA-N
MW470.34 g/mol
LogP2.94
Rot. Bonds6

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 16565625) has the molecular formula C19H20BrNO6S and a molecular weight of 470.34 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID16565625
Molecular FormulaC19H20BrNO6S
Molecular Weight470.34 g/mol
Exact Mass469.02
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C19H20BrNO6S/c1-12-3-5-15(6-4-12)28(23,24)21-13(2)19(22)27-11-14-9-17-18(10-16(14)20)26-8-7-25-17/h3-6,9-10,13,21H,7-8,11H2,1-2H3/t13-/m0/s1
InChIKeyKKAJWIOIHANJLT-ZDUSSCGKSA-N
XLogP2.94
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-(furan-2-carbonylamino)propanoate
CID 51485714
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 42902975
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
(2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928256
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate
CID 60554739
methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate
CID 8843545
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565546
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate
CID 38255043

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 16565625) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc3c(cc2Br)OCCO3)cc1.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is KKAJWIOIHANJLT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20BrNO6S/c1-12-3-5-15(6-4-12)28(23,24)21-13(2)19(22)27-11-14-9-17-18(10-16(14)20)26-8-7-25-17/h3-6,9-10,13,21H,7-8,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 470.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 16565625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).