2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid

C21H20ClNO4S — CID 11212243

IUPAC2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid
SMILESCC(C(=O)O)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20ClNO4S/c1-21(20(24)25,28(26,27)15-5-3-2-4-6-15)13-7-9-16-17-12-14(22)8-10-18(17)23-19(16)11-13/h2-6,8,10,12-13,23H,7,9,11H2,1H3,(H,24,25)
InChIKeyWIEYQOIYFJKIDH-UHFFFAOYSA-N
MW417.91 g/mol
LogP4.24
Rot. Bonds4

About 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid

2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid (PubChem CID 11212243) has the molecular formula C21H20ClNO4S and a molecular weight of 417.91 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid
PubChem CID11212243
Molecular FormulaC21H20ClNO4S
Molecular Weight417.91 g/mol
Exact Mass417.08
IUPAC Name2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid
SMILESCC(C(=O)O)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20ClNO4S/c1-21(20(24)25,28(26,27)15-5-3-2-4-6-15)13-7-9-16-17-12-14(22)8-10-18(17)23-19(16)11-13/h2-6,8,10,12-13,23H,7,9,11H2,1H3,(H,24,25)
InChIKeyWIEYQOIYFJKIDH-UHFFFAOYSA-N
XLogP4.24
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid?
The IUPAC name of 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid (CID 11212243) is 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid?
The canonical SMILES for 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid is CC(C(=O)O)(C1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid?
The InChIKey is WIEYQOIYFJKIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4S/c1-21(20(24)25,28(26,27)15-5-3-2-4-6-15)13-7-9-16-17-12-14(22)8-10-18(17)23-19(16)11-13/h2-6,8,10,12-13,23H,7,9,11H2,1H3,(H,24,25).
What are the key properties of 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid?
2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid has a molecular weight of 417.91 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanoic acid is sourced from PubChem (CID 11212243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).