8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid

C22H16Cl2N2O7S — CID 168649223

IUPAC8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)cc3c2[nH]c2c(S(=O)(=O)O)cc(Cl)cc23)C=CC=C1
InChIInChI=1S/C22H16Cl2N2O7S/c1-32-21(27)13-5-3-4-6-26(20(13)22(28)33-2)16-9-11(23)7-14-15-8-12(24)10-17(34(29,30)31)19(15)25-18(14)16/h3-10,25H,1-2H3,(H,29,30,31)
InChIKeyRUKWGMCFNFPXQX-UHFFFAOYSA-N
MW523.35 g/mol
LogP4.36
Rot. Bonds4

About 8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid

8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid (PubChem CID 168649223) has the molecular formula C22H16Cl2N2O7S and a molecular weight of 523.35 g/mol. Its IUPAC name is 8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid.

Molecular Properties

Compound Name8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid
PubChem CID168649223
Molecular FormulaC22H16Cl2N2O7S
Molecular Weight523.35 g/mol
Exact Mass522.01
IUPAC Name8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)cc3c2[nH]c2c(S(=O)(=O)O)cc(Cl)cc23)C=CC=C1
InChIInChI=1S/C22H16Cl2N2O7S/c1-32-21(27)13-5-3-4-6-26(20(13)22(28)33-2)16-9-11(23)7-14-15-8-12(24)10-17(34(29,30)31)19(15)25-18(14)16/h3-10,25H,1-2H3,(H,29,30,31)
InChIKeyRUKWGMCFNFPXQX-UHFFFAOYSA-N
XLogP4.36
TPSA126.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.35
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid?
The IUPAC name of 8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid (CID 168649223) is 8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid.
What is the SMILES notation for 8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid?
The canonical SMILES for 8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(Cl)cc3c2[nH]c2c(S(=O)(=O)O)cc(Cl)cc23)C=CC=C1.
What is the InChIKey of 8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid?
The InChIKey is RUKWGMCFNFPXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O7S/c1-32-21(27)13-5-3-4-6-26(20(13)22(28)33-2)16-9-11(23)7-14-15-8-12(24)10-17(34(29,30)31)19(15)25-18(14)16/h3-10,25H,1-2H3,(H,29,30,31).
What are the key properties of 8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid?
8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid has a molecular weight of 523.35 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3,6-dichloro-9H-carbazole-1-sulfonic acid is sourced from PubChem (CID 168649223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).