1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid;4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)aniline

C23H18ClF3N6O4S — CID 162622776

About 1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid;4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)aniline

1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid;4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)aniline (PubChem CID 162622776) has the molecular formula C23H18ClF3N6O4S and a molecular weight of 566.95 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid;4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid;4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)aniline
• PubChem CID: 162622776
• Molecular Formula: C23H18ClF3N6O4S
• Molecular Weight: 566.95 g/mol
• Exact Mass: 566.08
• IUPAC Name: 1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid;4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)aniline
• SMILES: Nc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1.O=C(O)c1ccc2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CC2
• InChI: InChI=1S/C15H12ClNO4S.C8H6F3N5/c16-12-2-1-3-13(9-12)22(20,21)17-7-6-10-4-5-11(15(18)19)8-14(10)17;9-8(10,11)6-3-4(12)1-2-5(6)7-13-15-16-14-7/h1-5,8-9H,6-7H2,(H,18,19);1-3H,12H2,(H,13,14,15,16)
• InChIKey: KBUAQNYWBQMLJG-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 155.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.95
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid;4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)aniline?

The IUPAC name of 1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid;4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)aniline (CID 162622776) is 1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid;4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)aniline.

What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid;4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)aniline?

The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid;4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)aniline is Nc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1.O=C(O)c1ccc2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CC2.

What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid;4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)aniline?

The InChIKey is KBUAQNYWBQMLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4S.C8H6F3N5/c16-12-2-1-3-13(9-12)22(20,21)17-7-6-10-4-5-11(15(18)19)8-14(10)17;9-8(10,11)6-3-4(12)1-2-5(6)7-13-15-16-14-7/h1-5,8-9H,6-7H2,(H,18,19);1-3H,12H2,(H,13,14,15,16).

What are the key properties of 1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid;4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)aniline?

1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid;4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)aniline has a molecular weight of 566.95 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)sulfonyl-2,3-dihydroindole-6-carboxylic acid;4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 162622776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).