4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid

C16H13Cl2NO7S — CID 168650390

IUPAC4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C=CC=C1
InChIInChI=1S/C16H13Cl2NO7S/c1-25-15(20)9-5-3-4-6-19(14(9)16(21)26-2)12-7-11(18)13(8-10(12)17)27(22,23)24/h3-8H,1-2H3,(H,22,23,24)
InChIKeyRYFUIGCIUQTRJU-UHFFFAOYSA-N
MW434.25 g/mol
LogP2.73
Rot. Bonds4

About 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid

4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid (PubChem CID 168650390) has the molecular formula C16H13Cl2NO7S and a molecular weight of 434.25 g/mol. Its IUPAC name is 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid
PubChem CID168650390
Molecular FormulaC16H13Cl2NO7S
Molecular Weight434.25 g/mol
Exact Mass432.98
IUPAC Name4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C=CC=C1
InChIInChI=1S/C16H13Cl2NO7S/c1-25-15(20)9-5-3-4-6-19(14(9)16(21)26-2)12-7-11(18)13(8-10(12)17)27(22,23)24/h3-8H,1-2H3,(H,22,23,24)
InChIKeyRYFUIGCIUQTRJU-UHFFFAOYSA-N
XLogP2.73
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402
dimethyl 1-(2-chloro-5-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650561
dimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647070
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid
CID 168646219
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-(2,6-dichloro-4-iodophenyl)azepine-2,3-dicarboxylate
CID 168650228
dimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate
CID 168647965
dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168650524
dimethyl 1-[2-chloro-5-(4-methylbenzoyl)phenyl]azepine-2,3-dicarboxylate
CID 168650478
dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647363
dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168650419

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid?
The IUPAC name of 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid (CID 168650390) is 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid.
What is the SMILES notation for 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid?
The canonical SMILES for 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C=CC=C1.
What is the InChIKey of 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid?
The InChIKey is RYFUIGCIUQTRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO7S/c1-25-15(20)9-5-3-4-6-19(14(9)16(21)26-2)12-7-11(18)13(8-10(12)17)27(22,23)24/h3-8H,1-2H3,(H,22,23,24).
What are the key properties of 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid?
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid has a molecular weight of 434.25 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid is sourced from PubChem (CID 168650390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).