2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide

C30H30F3N3O4S2 — CID 142721553

About 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide

2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 142721553) has the molecular formula C30H30F3N3O4S2 and a molecular weight of 617.72 g/mol. Its IUPAC name is 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
• PubChem CID: 142721553
• Molecular Formula: C30H30F3N3O4S2
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.16
• IUPAC Name: 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
• SMILES: COc1cccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ncccc4C(F)(F)F)cc3C3(CCSCC3)C2C2CC2)c1
• InChI: InChI=1S/C30H30F3N3O4S2/c1-40-21-4-2-5-22(17-21)42(38,39)36-26-10-9-20(28(37)35-18-25-23(30(31,32)33)6-3-13-34-25)16-24(26)29(11-14-41-15-12-29)27(36)19-7-8-19/h2-6,9-10,13,16-17,19,27H,7-8,11-12,14-15,18H2,1H3,(H,35,37)
• InChIKey: PYKHQOOVYQQKEB-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?

The IUPAC name of 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 142721553) is 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide.

What is the SMILES notation for 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?

The canonical SMILES for 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide is COc1cccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ncccc4C(F)(F)F)cc3C3(CCSCC3)C2C2CC2)c1.

What is the InChIKey of 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?

The InChIKey is PYKHQOOVYQQKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4S2/c1-40-21-4-2-5-22(17-21)42(38,39)36-26-10-9-20(28(37)35-18-25-23(30(31,32)33)6-3-13-34-25)16-24(26)29(11-14-41-15-12-29)27(36)19-7-8-19/h2-6,9-10,13,16-17,19,27H,7-8,11-12,14-15,18H2,1H3,(H,35,37).

What are the key properties of 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide?

2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 617.72 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-(3-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 142721553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).