methyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate

C16H16BrNO5S — CID 139966693

IUPACmethyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(C)c1NCS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C16H16BrNO5S/c1-10-7-11(17)8-14(16(20)23-2)15(10)18-9-24(21,22)13-5-3-12(19)4-6-13/h3-8,18-19H,9H2,1-2H3
InChIKeyZFCRFZIBBPFRSE-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.09
Rot. Bonds5

About methyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate

methyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate (PubChem CID 139966693) has the molecular formula C16H16BrNO5S and a molecular weight of 414.28 g/mol. Its IUPAC name is methyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate
PubChem CID139966693
Molecular FormulaC16H16BrNO5S
Molecular Weight414.28 g/mol
Exact Mass412.99
IUPAC Namemethyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(C)c1NCS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C16H16BrNO5S/c1-10-7-11(17)8-14(16(20)23-2)15(10)18-9-24(21,22)13-5-3-12(19)4-6-13/h3-8,18-19H,9H2,1-2H3
InChIKeyZFCRFZIBBPFRSE-UHFFFAOYSA-N
XLogP3.09
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate
CID 54501520
methyl 5-ethyl-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 54295788
methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570
methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate
CID 63452023
methyl 5-bromo-2-butyl-3-hydroxybenzoate
CID 46845882
methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate
CID 101161784
methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
CID 170130519
methyl 2-(bromomethyl)-5-hydroxybenzoate
CID 70312474
N-(4-bromo-2-hydroxy-6-methylphenyl)-4-methylbenzenesulfonamide
CID 169370170
methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81412150
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate?
The IUPAC name of methyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate (CID 139966693) is methyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate?
The canonical SMILES for methyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate is COC(=O)c1cc(Br)cc(C)c1NCS(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of methyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate?
The InChIKey is ZFCRFZIBBPFRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5S/c1-10-7-11(17)8-14(16(20)23-2)15(10)18-9-24(21,22)13-5-3-12(19)4-6-13/h3-8,18-19H,9H2,1-2H3.
What are the key properties of methyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate?
methyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate has a molecular weight of 414.28 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(4-hydroxyphenyl)sulfonylmethylamino]-3-methylbenzoate is sourced from PubChem (CID 139966693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).