3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid

C21H23FN2O4S — CID 139614587

IUPAC3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid
SMILESO=C(O)CCN1c2ccccc2C2C[C@H](NS(=O)(=O)c3ccc(F)cc3)CCC21
InChIInChI=1S/C21H23FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,18,20,23H,7,10-13H2,(H,25,26)/t15-,18?,20?/m1/s1
InChIKeyVBCIFBPXQPTIJL-MYWSLZCHSA-N
MW418.49 g/mol
LogP3.10
Rot. Bonds6

About 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid

3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid (PubChem CID 139614587) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid
PubChem CID139614587
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid
SMILESO=C(O)CCN1c2ccccc2C2C[C@H](NS(=O)(=O)c3ccc(F)cc3)CCC21
InChIInChI=1S/C21H23FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,18,20,23H,7,10-13H2,(H,25,26)/t15-,18?,20?/m1/s1
InChIKeyVBCIFBPXQPTIJL-MYWSLZCHSA-N
XLogP3.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic 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 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid?
The IUPAC name of 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid (CID 139614587) is 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid is O=C(O)CCN1c2ccccc2C2C[C@H](NS(=O)(=O)c3ccc(F)cc3)CCC21.
What is the InChIKey of 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid?
The InChIKey is VBCIFBPXQPTIJL-MYWSLZCHSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,18,20,23H,7,10-13H2,(H,25,26)/t15-,18?,20?/m1/s1.
What are the key properties of 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid?
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid has a molecular weight of 418.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4,4a,9a-hexahydrocarbazol-9-yl]propanoic acid is sourced from PubChem (CID 139614587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).