2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C21H21FN2O4S — CID 11452761

IUPAC2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCC1CCc2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2CC(=O)O)C1
InChIInChI=1S/C21H21FN2O4S/c1-13-2-8-19-17(10-13)18-11-15(5-9-20(18)24(19)12-21(25)26)23-29(27,28)16-6-3-14(22)4-7-16/h3-7,9,11,13,23H,2,8,10,12H2,1H3,(H,25,26)
InChIKeyPTWZVTYHJNTFCV-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.79
Rot. Bonds5

About 2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 11452761) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID11452761
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCC1CCc2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2CC(=O)O)C1
InChIInChI=1S/C21H21FN2O4S/c1-13-2-8-19-17(10-13)18-11-15(5-9-20(18)24(19)12-21(25)26)23-29(27,28)16-6-3-14(22)4-7-16/h3-7,9,11,13,23H,2,8,10,12H2,1H3,(H,25,26)
InChIKeyPTWZVTYHJNTFCV-UHFFFAOYSA-N
XLogP3.79
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic 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 2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 11452761) is 2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is CC1CCc2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is PTWZVTYHJNTFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-13-2-8-19-17(10-13)18-11-15(5-9-20(18)24(19)12-21(25)26)23-29(27,28)16-6-3-14(22)4-7-16/h3-7,9,11,13,23H,2,8,10,12H2,1H3,(H,25,26).
What are the key properties of 2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 416.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-fluorophenyl)sulfonylamino]-3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 11452761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).