1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate;sulfane

C47H52F8N6O8S4 — CID 158369313

About 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate;sulfane

1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate;sulfane (PubChem CID 158369313) has the molecular formula C47H52F8N6O8S4 and a molecular weight of 1109.22 g/mol. Its IUPAC name is 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate;sulfane.

Molecular Properties

• Compound Name: 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate;sulfane
• PubChem CID: 158369313
• Molecular Formula: C47H52F8N6O8S4
• Molecular Weight: 1109.22 g/mol
• Exact Mass: 1108.26
• IUPAC Name: 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate;sulfane
• SMILES: COC(=O)c1c(-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn2)n(C2CCCC2)c2cc(C)c(F)cc12.Cc1cc2c(cc1F)c(C(=O)O)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCCC1.S.S
• InChI: InChI=1S/C24H25F4N3O4S.C23H23F4N3O4S.2H2S/c1-13-10-20-17(11-18(13)25)21(23(32)35-3)22(31(20)15-6-4-5-7-15)19-9-8-16(12-29-19)36(33,34)30-14(2)24(26,27)28;1-12-9-19-16(10-17(12)24)20(22(31)32)21(30(19)14-5-3-4-6-14)18-8-7-15(11-28-18)35(33,34)29-13(2)23(25,26)27;;/h8-12,14-15,30H,4-7H2,1-3H3;7-11,13-14,29H,3-6H2,1-2H3,(H,31,32);2*1H2/t14-;13-;;/m00../s1
• InChIKey: GUKOHSCWQOOCFP-POTAOEBJSA-N
• XLogP: 10.70
• TPSA: 191.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.22
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate;sulfane?

The IUPAC name of 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate;sulfane (CID 158369313) is 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate;sulfane.

What is the SMILES notation for 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate;sulfane?

The canonical SMILES for 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate;sulfane is COC(=O)c1c(-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn2)n(C2CCCC2)c2cc(C)c(F)cc12.Cc1cc2c(cc1F)c(C(=O)O)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCCC1.S.S.

What is the InChIKey of 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate;sulfane?

The InChIKey is GUKOHSCWQOOCFP-POTAOEBJSA-N. The full InChI is InChI=1S/C24H25F4N3O4S.C23H23F4N3O4S.2H2S/c1-13-10-20-17(11-18(13)25)21(23(32)35-3)22(31(20)15-6-4-5-7-15)19-9-8-16(12-29-19)36(33,34)30-14(2)24(26,27)28;1-12-9-19-16(10-17(12)24)20(22(31)32)21(30(19)14-5-3-4-6-14)18-8-7-15(11-28-18)35(33,34)29-13(2)23(25,26)27;;/h8-12,14-15,30H,4-7H2,1-3H3;7-11,13-14,29H,3-6H2,1-2H3,(H,31,32);2*1H2/t14-;13-;;/m00../s1.

What are the key properties of 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate;sulfane?

1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate;sulfane has a molecular weight of 1109.22 g/mol, XLogP of 10.70, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid;methyl 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylate;sulfane is sourced from PubChem (CID 158369313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).