4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid

C22H17Br2NO6S — CID 11599568

IUPAC4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(C(=O)O)c(Br)c2)S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C22H17Br2NO6S/c23-19-10-14(6-8-17(19)21(26)27)12-25(32(30,31)16-4-2-1-3-5-16)13-15-7-9-18(22(28)29)20(24)11-15/h1-11H,12-13H2,(H,26,27)(H,28,29)
InChIKeyGZLVMKSWNOSXLY-UHFFFAOYSA-N
MW583.25 g/mol
LogP5.00
Rot. Bonds8

About 4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid

4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid (PubChem CID 11599568) has the molecular formula C22H17Br2NO6S and a molecular weight of 583.25 g/mol. Its IUPAC name is 4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid.

Molecular Properties

Compound Name4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid
PubChem CID11599568
Molecular FormulaC22H17Br2NO6S
Molecular Weight583.25 g/mol
Exact Mass580.91
IUPAC Name4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(C(=O)O)c(Br)c2)S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C22H17Br2NO6S/c23-19-10-14(6-8-17(19)21(26)27)12-25(32(30,31)16-4-2-1-3-5-16)13-15-7-9-18(22(28)29)20(24)11-15/h1-11H,12-13H2,(H,26,27)(H,28,29)
InChIKeyGZLVMKSWNOSXLY-UHFFFAOYSA-N
XLogP5.00
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.25
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[benzenesulfonyl(benzyl)amino]methyl]benzamide
CID 91589407
5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid
CID 70530669
4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 90697398
2-bromo-4-(phenoxymethyl)benzoic acid
CID 117220284
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-methylacetamide
CID 1329684
2-[benzenesulfonyl(benzyl)amino]acetyl chloride
CID 50894500
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide
CID 3355285
N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 668951
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716
N,N-dibenzyl-3-[(dimethylamino)methyl]benzenesulfonamide
CID 59826387
2-[benzyl-(4-bromophenyl)sulfonylamino]acetate
CID 7317037

Frequently Asked Questions

What is the IUPAC name of 4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid?
The IUPAC name of 4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid (CID 11599568) is 4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid.
What is the SMILES notation for 4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid?
The canonical SMILES for 4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid is O=C(O)c1ccc(CN(Cc2ccc(C(=O)O)c(Br)c2)S(=O)(=O)c2ccccc2)cc1Br.
What is the InChIKey of 4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid?
The InChIKey is GZLVMKSWNOSXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br2NO6S/c23-19-10-14(6-8-17(19)21(26)27)12-25(32(30,31)16-4-2-1-3-5-16)13-15-7-9-18(22(28)29)20(24)11-15/h1-11H,12-13H2,(H,26,27)(H,28,29).
What are the key properties of 4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid?
4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid has a molecular weight of 583.25 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid is sourced from PubChem (CID 11599568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).