1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine

C58H76ClF6N7O4S2 — CID 144993558

About 1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine

1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine (PubChem CID 144993558) has the molecular formula C58H76ClF6N7O4S2 and a molecular weight of 1148.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine
• PubChem CID: 144993558
• Molecular Formula: C58H76ClF6N7O4S2
• Molecular Weight: 1148.87 g/mol
• Exact Mass: 1147.50
• IUPAC Name: 1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine
• SMILES: C=C/C=C(\C=C)N(C)CCC.C=CC(=C)F.CC.CC.CC.O=S(=O)(c1cccc(Cl)c1)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21.O=S(=O)(c1ccccc1F)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21
• InChI: InChI=1S/C19H18ClF2N3O2S.C19H18F3N3O2S.C10H17N.C4H5F.3C2H6/c20-13-2-1-3-15(10-13)28(26,27)25-12-17(19(21)22)16-11-14(4-5-18(16)25)24-8-6-23-7-9-24;20-16-3-1-2-4-18(16)28(26,27)25-12-15(19(21)22)14-11-13(5-6-17(14)25)24-9-7-23-8-10-24;1-5-8-10(7-3)11(4)9-6-2;1-3-4(2)5;3*1-2/h1-5,10-12,19,23H,6-9H2;1-6,11-12,19,23H,7-10H2;5,7-8H,1,3,6,9H2,2,4H3;3H,1-2H2;3*1-2H3/b;;10-8+
• InChIKey: MSZBZPHDSYLODC-DYYZGRCHSA-N
• XLogP: 14.56
• TPSA: 111.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.87
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine?

The IUPAC name of 1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine (CID 144993558) is 1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine.

What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine?

The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine is C=C/C=C(\C=C)N(C)CCC.C=CC(=C)F.CC.CC.CC.O=S(=O)(c1cccc(Cl)c1)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21.O=S(=O)(c1ccccc1F)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21.

What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine?

The InChIKey is MSZBZPHDSYLODC-DYYZGRCHSA-N. The full InChI is InChI=1S/C19H18ClF2N3O2S.C19H18F3N3O2S.C10H17N.C4H5F.3C2H6/c20-13-2-1-3-15(10-13)28(26,27)25-12-17(19(21)22)16-11-14(4-5-18(16)25)24-8-6-23-7-9-24;20-16-3-1-2-4-18(16)28(26,27)25-12-15(19(21)22)14-11-13(5-6-17(14)25)24-9-7-23-8-10-24;1-5-8-10(7-3)11(4)9-6-2;1-3-4(2)5;3*1-2/h1-5,10-12,19,23H,6-9H2;1-6,11-12,19,23H,7-10H2;5,7-8H,1,3,6,9H2,2,4H3;3H,1-2H2;3*1-2H3/b;;10-8+;;;;.

What are the key properties of 1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine?

1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine has a molecular weight of 1148.87 g/mol, XLogP of 14.56, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)sulfonyl-3-(difluoromethyl)-5-piperazin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-5-piperazin-1-ylindole;ethane;2-fluorobuta-1,3-diene;(3E)-N-methyl-N-propylhexa-1,3,5-trien-3-amine is sourced from PubChem (CID 144993558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).