(7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

C20H17BrClNO7S — CID 2536826

IUPAC(7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C20H17BrClNO7S/c1-11(24)19(23-31(27,28)15-5-3-14(22)4-6-15)20(26)29-10-12-8-18(25)30-17-9-13(21)2-7-16(12)17/h2-9,11,19,23-24H,10H2,1H3/t11-,19-/m1/s1
InChIKeyIZXOHXMVHFNTAD-NSPYISDASA-N
MW530.78 g/mol
LogP2.98
Rot. Bonds7

About (7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

(7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (PubChem CID 2536826) has the molecular formula C20H17BrClNO7S and a molecular weight of 530.78 g/mol. Its IUPAC name is (7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name(7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
PubChem CID2536826
Molecular FormulaC20H17BrClNO7S
Molecular Weight530.78 g/mol
Exact Mass528.96
IUPAC Name(7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C20H17BrClNO7S/c1-11(24)19(23-31(27,28)15-5-3-14(22)4-6-15)20(26)29-10-12-8-18(25)30-17-9-13(21)2-7-16(12)17/h2-9,11,19,23-24H,10H2,1H3/t11-,19-/m1/s1
InChIKeyIZXOHXMVHFNTAD-NSPYISDASA-N
XLogP2.98
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.78
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 4853073
(4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2377156
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928619
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate
CID 41082125
(7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate
CID 30398870
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 4844947
(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
CID 27982038
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563990
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567916
[2-(dimethylamino)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7169342
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (CID 2536826) is (7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.
What is the SMILES notation for (7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The canonical SMILES for (7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc(=O)oc2cc(Br)ccc12.
What is the InChIKey of (7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The InChIKey is IZXOHXMVHFNTAD-NSPYISDASA-N. The full InChI is InChI=1S/C20H17BrClNO7S/c1-11(24)19(23-31(27,28)15-5-3-14(22)4-6-15)20(26)29-10-12-8-18(25)30-17-9-13(21)2-7-16(12)17/h2-9,11,19,23-24H,10H2,1H3/t11-,19-/m1/s1.
What are the key properties of (7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
(7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate has a molecular weight of 530.78 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is sourced from PubChem (CID 2536826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).