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

C21H27N3O6S — CID 46325306

IUPAC2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2ccc(N3CCCN(C)CC3)cc2C(=O)O)c1
InChIInChI=1S/C21H27N3O6S/c1-23-9-4-10-24(12-11-23)15-5-7-18(17(13-15)21(25)26)22-31(27,28)20-14-16(29-2)6-8-19(20)30-3/h5-8,13-14,22H,4,9-12H2,1-3H3,(H,25,26)
InChIKeyUUXUYKOPNJQLKL-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.34
Rot. Bonds7

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

2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid (PubChem CID 46325306) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
PubChem CID46325306
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2ccc(N3CCCN(C)CC3)cc2C(=O)O)c1
InChIInChI=1S/C21H27N3O6S/c1-23-9-4-10-24(12-11-23)15-5-7-18(17(13-15)21(25)26)22-31(27,28)20-14-16(29-2)6-8-19(20)30-3/h5-8,13-14,22H,4,9-12H2,1-3H3,(H,25,26)
InChIKeyUUXUYKOPNJQLKL-UHFFFAOYSA-N
XLogP2.34
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 46325310
2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 46325375
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782928
2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325258
2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782983
5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxybenzoic acid
CID 4741945
2-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylphenyl)-5-methylbenzenesulfonamide
CID 110362064
4-[(2,5-dimethoxyphenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 7720378
2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057692
methyl 2-methoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 176816359
5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46325313

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid (CID 46325306) is 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid is COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N3CCCN(C)CC3)cc2C(=O)O)c1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
The InChIKey is UUXUYKOPNJQLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-23-9-4-10-24(12-11-23)15-5-7-18(17(13-15)21(25)26)22-31(27,28)20-14-16(29-2)6-8-19(20)30-3/h5-8,13-14,22H,4,9-12H2,1-3H3,(H,25,26).
What are the key properties of 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid?
2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid has a molecular weight of 449.53 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid is sourced from PubChem (CID 46325306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).