4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid

C16H14BrNO4S — CID 126799047

IUPAC4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NS(=O)(=O)C=Cc1cccc(Br)c1
InChIInChI=1S/C16H14BrNO4S/c1-11-9-13(16(19)20)5-6-15(11)18-23(21,22)8-7-12-3-2-4-14(17)10-12/h2-10,18H,1H3,(H,19,20)
InChIKeyQDNLSGSMHCNRMU-UHFFFAOYSA-N
MW396.26 g/mol
LogP3.87
Rot. Bonds5

About 4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid

4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid (PubChem CID 126799047) has the molecular formula C16H14BrNO4S and a molecular weight of 396.26 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid
PubChem CID126799047
Molecular FormulaC16H14BrNO4S
Molecular Weight396.26 g/mol
Exact Mass394.98
IUPAC Name4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NS(=O)(=O)C=Cc1cccc(Br)c1
InChIInChI=1S/C16H14BrNO4S/c1-11-9-13(16(19)20)5-6-15(11)18-23(21,22)8-7-12-3-2-4-14(17)10-12/h2-10,18H,1H3,(H,19,20)
InChIKeyQDNLSGSMHCNRMU-UHFFFAOYSA-N
XLogP3.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid
CID 43736128
4-(dimethylsulfamoylamino)-3-methylbenzoic acid
CID 28787969
5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid
CID 51125949
N-(5-acetamido-2-methylphenyl)-4-[[(E)-2-phenylethenyl]sulfonylamino]benzamide
CID 55692087
N-(2-aminoethyl)-2-(3-bromophenyl)ethenesulfonamide
CID 127265568
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid
CID 43715694
3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid
CID 61254687
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407
3-bromobenzoic acid;ethane
CID 143530590
(E)-N-(3-bromophenyl)-2-(2,4,6-trimethylphenyl)ethenesulfonamide
CID 90481104

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid (CID 126799047) is 4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NS(=O)(=O)C=Cc1cccc(Br)c1.
What is the InChIKey of 4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid?
The InChIKey is QDNLSGSMHCNRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4S/c1-11-9-13(16(19)20)5-6-15(11)18-23(21,22)8-7-12-3-2-4-14(17)10-12/h2-10,18H,1H3,(H,19,20).
What are the key properties of 4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid?
4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid has a molecular weight of 396.26 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)ethenylsulfonylamino]-3-methylbenzoic acid is sourced from PubChem (CID 126799047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).