(2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid

C26H27BrN2O6S — CID 58009509

IUPAC(2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(O[C@H](C)C(=O)O)c2)c2cccc(Br)c2C)cc1
InChIInChI=1S/C26H27BrN2O6S/c1-17-10-12-22(13-11-17)36(33,34)29(24-9-5-8-23(27)18(24)2)16-25(30)28-15-20-6-4-7-21(14-20)35-19(3)26(31)32/h4-14,19H,15-16H2,1-3H3,(H,28,30)(H,31,32)/t19-/m1/s1
InChIKeySSVWVVQZPKCZBH-LJQANCHMSA-N
MW575.48 g/mol
LogP4.43
Rot. Bonds10

About (2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid

(2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 58009509) has the molecular formula C26H27BrN2O6S and a molecular weight of 575.48 g/mol. Its IUPAC name is (2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
PubChem CID58009509
Molecular FormulaC26H27BrN2O6S
Molecular Weight575.48 g/mol
Exact Mass574.08
IUPAC Name(2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(O[C@H](C)C(=O)O)c2)c2cccc(Br)c2C)cc1
InChIInChI=1S/C26H27BrN2O6S/c1-17-10-12-22(13-11-17)36(33,34)29(24-9-5-8-23(27)18(24)2)16-25(30)28-15-20-6-4-7-21(14-20)35-19(3)26(31)32/h4-14,19H,15-16H2,1-3H3,(H,28,30)(H,31,32)/t19-/m1/s1
InChIKeySSVWVVQZPKCZBH-LJQANCHMSA-N
XLogP4.43
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
CID 58009706
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30214829
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 43894148
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 43894075
N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 71022482
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30175478
N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30306995
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30306359
2-(3-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-[(2R)-1-oxopropan-2-yl]oxyphenyl]methyl]acetamide
CID 90121238
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30228554
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30212679

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid (CID 58009509) is (2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(O[C@H](C)C(=O)O)c2)c2cccc(Br)c2C)cc1.
What is the InChIKey of (2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is SSVWVVQZPKCZBH-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27BrN2O6S/c1-17-10-12-22(13-11-17)36(33,34)29(24-9-5-8-23(27)18(24)2)16-25(30)28-15-20-6-4-7-21(14-20)35-19(3)26(31)32/h4-14,19H,15-16H2,1-3H3,(H,28,30)(H,31,32)/t19-/m1/s1.
What are the key properties of (2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid?
(2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 575.48 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[[2-(3-bromo-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 58009509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).