2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid

C22H28N4O5S — CID 46325375

IUPAC2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
SMILESCC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1ccc(N2CCCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C22H28N4O5S/c1-15-5-7-20(23-16(2)27)21(13-15)32(30,31)24-19-8-6-17(14-18(19)22(28)29)26-10-4-9-25(3)11-12-26/h5-8,13-14,24H,4,9-12H2,1-3H3,(H,23,27)(H,28,29)
InChIKeyFHUCHKCAZJDJCX-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.59
Rot. Bonds6

About 2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid

2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid (PubChem CID 46325375) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
PubChem CID46325375
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
SMILESCC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1ccc(N2CCCN(C)CC2)cc1C(=O)O
InChIInChI=1S/C22H28N4O5S/c1-15-5-7-20(23-16(2)27)21(13-15)32(30,31)24-19-8-6-17(14-18(19)22(28)29)26-10-4-9-25(3)11-12-26/h5-8,13-14,24H,4,9-12H2,1-3H3,(H,23,27)(H,28,29)
InChIKeyFHUCHKCAZJDJCX-UHFFFAOYSA-N
XLogP2.59
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid with MolForge

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Related Compounds

2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782983
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46325313
2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 46325306
2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057692
5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 46325240
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325325
2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782928
2-[(2-fluoro-5-methylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114826
2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
CID 46325343
5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46325342
5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50780906

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
The IUPAC name of 2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid (CID 46325375) is 2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid.
What is the SMILES notation for 2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
The canonical SMILES for 2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid is CC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1ccc(N2CCCN(C)CC2)cc1C(=O)O.
What is the InChIKey of 2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
The InChIKey is FHUCHKCAZJDJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-15-5-7-20(23-16(2)27)21(13-15)32(30,31)24-19-8-6-17(14-18(19)22(28)29)26-10-4-9-25(3)11-12-26/h5-8,13-14,24H,4,9-12H2,1-3H3,(H,23,27)(H,28,29).
What are the key properties of 2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid has a molecular weight of 460.56 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid is sourced from PubChem (CID 46325375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).