4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid

C29H31BrN2O6S — CID 56680466

IUPAC4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid
SMILESCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C29H31BrN2O6S/c1-31(39(37,38)25-14-11-23(30)12-15-25)19-28(34)32(24-13-16-26(29(35)36)27(33)17-24)18-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-17,21,33H,2-6,18-19H2,1H3,(H,35,36)
InChIKeyHDGPOQZYPDDFCY-UHFFFAOYSA-N
MW615.55 g/mol
LogP5.75
Rot. Bonds9

About 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid

4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid (PubChem CID 56680466) has the molecular formula C29H31BrN2O6S and a molecular weight of 615.55 g/mol. Its IUPAC name is 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid
PubChem CID56680466
Molecular FormulaC29H31BrN2O6S
Molecular Weight615.55 g/mol
Exact Mass614.11
IUPAC Name4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid
SMILESCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C29H31BrN2O6S/c1-31(39(37,38)25-14-11-23(30)12-15-25)19-28(34)32(24-13-16-26(29(35)36)27(33)17-24)18-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-17,21,33H,2-6,18-19H2,1H3,(H,35,36)
InChIKeyHDGPOQZYPDDFCY-UHFFFAOYSA-N
XLogP5.75
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.55
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid with MolForge

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Related Compounds

4-[(4-cyclohexylphenyl)methyl-[2-[(4-isocyanophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 123284111
4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
CID 73334681
4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid;ethane
CID 142404591
4-[(4-cyclohexylphenyl)methyl-[2-[propyl-(2,4,6-trifluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 135257809
4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
CID 73334352
4-[(4-cyclohexylphenyl)methyl-[2-methyl-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoyl]amino]-2-hydroxybenzoic acid
CID 135257845
N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide
CID 123487377
4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 123219716
4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 73334464
4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
CID 158142977
4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 135257645
[5-[(4-cyclohexylphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-hydroxyphenyl] acetate
CID 118134324

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid (CID 56680466) is 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid is CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid?
The InChIKey is HDGPOQZYPDDFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN2O6S/c1-31(39(37,38)25-14-11-23(30)12-15-25)19-28(34)32(24-13-16-26(29(35)36)27(33)17-24)18-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-17,21,33H,2-6,18-19H2,1H3,(H,35,36).
What are the key properties of 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid?
4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid has a molecular weight of 615.55 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 56680466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).