tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane

C41H46F8N6O6S4 — CID 160656726

IUPACtert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane
SMILESCCc1cc2[nH]c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)cc2cc1F.CCc1cc2c(cc1F)cc(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C(=O)OC(C)(C)C.S.S
InChIInChI=1S/C23H25F4N3O4S.C18H17F4N3O2S.2H2S/c1-6-14-10-19-15(9-17(14)24)11-20(30(19)21(31)34-22(3,4)5)18-8-7-16(12-28-18)35(32,33)29-13(2)23(25,26)27;1-3-11-7-16-12(6-14(11)19)8-17(24-16)15-5-4-13(9-23-15)28(26,27)25-10(2)18(20,21)22;;/h7-13,29H,6H2,1-5H3;4-10,24-25H,3H2,1-2H3;2*1H2/t13-;10-;;/m00../s1
InChIKeyRLDNUDACRQSSDF-MNQGUGIPSA-N
MW999.11 g/mol
LogP9.80
Rot. Bonds10

About tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane

tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane (PubChem CID 160656726) has the molecular formula C41H46F8N6O6S4 and a molecular weight of 999.11 g/mol. Its IUPAC name is tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane.

Molecular Properties

Compound Nametert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane
PubChem CID160656726
Molecular FormulaC41H46F8N6O6S4
Molecular Weight999.11 g/mol
Exact Mass998.22
IUPAC Nametert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane
SMILESCCc1cc2[nH]c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)cc2cc1F.CCc1cc2c(cc1F)cc(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C(=O)OC(C)(C)C.S.S
InChIInChI=1S/C23H25F4N3O4S.C18H17F4N3O2S.2H2S/c1-6-14-10-19-15(9-17(14)24)11-20(30(19)21(31)34-22(3,4)5)18-8-7-16(12-28-18)35(32,33)29-13(2)23(25,26)27;1-3-11-7-16-12(6-14(11)19)8-17(24-16)15-5-4-13(9-23-15)28(26,27)25-10(2)18(20,21)22;;/h7-13,29H,6H2,1-5H3;4-10,24-25H,3H2,1-2H3;2*1H2/t13-;10-;;/m00../s1
InChIKeyRLDNUDACRQSSDF-MNQGUGIPSA-N
XLogP9.80
TPSA165.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.11
LogP ≤ 59.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane with MolForge

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Related Compounds

8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10390024
Tert-butyl 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylate
CID 24948107
Tert-butyl 6-ethyl-5-fluoro-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate
CID 66730585
tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyridin-2-yl]indole-1-carboxylate
CID 66730586
Tert-butyl 6-cyclopropyl-2-[5-[prop-2-enyl(1,1,1-trifluoropropan-2-yl)sulfamoyl]-2-pyridinyl]indole-1-carboxylate
CID 66730658
(S)-tert-butyl 2-(5-(N-allyl-N-(1,1,1-trifluoropropan-2-yl)sulfamoyl)pyridin-2-yl)-6-cyclopropyl-1H-indole-1-carboxylate
CID 66730659
Tert-butyl 6-cyclopropyl-2-[5-(1,1,1-trifluoropropan-2-ylsulfamoyl)-2-pyridinyl]indole-1-carboxylate
CID 66730764
(S)-tert-butyl 6-cyclopropyl-2-(5-(N-(1,1,1-trifluoropropan-2-yl)sulfamoyl)pyridin-2-yl)-1H-indole-1-carboxylate
CID 66730765
6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 66730860
(S)-6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 66730861
6-[5-fluoro-1-(2-fluoropyridin-4-yl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66730881
Tert-butyl 3-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]pyrrolidine-1-carboxylate
CID 69188338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane?
The IUPAC name of tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane (CID 160656726) is tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane.
What is the SMILES notation for tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane?
The canonical SMILES for tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane is CCc1cc2[nH]c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)cc2cc1F.CCc1cc2c(cc1F)cc(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C(=O)OC(C)(C)C.S.S.
What is the InChIKey of tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane?
The InChIKey is RLDNUDACRQSSDF-MNQGUGIPSA-N. The full InChI is InChI=1S/C23H25F4N3O4S.C18H17F4N3O2S.2H2S/c1-6-14-10-19-15(9-17(14)24)11-20(30(19)21(31)34-22(3,4)5)18-8-7-16(12-28-18)35(32,33)29-13(2)23(25,26)27;1-3-11-7-16-12(6-14(11)19)8-17(24-16)15-5-4-13(9-23-15)28(26,27)25-10(2)18(20,21)22;;/h7-13,29H,6H2,1-5H3;4-10,24-25H,3H2,1-2H3;2*1H2/t13-;10-;;/m00../s1.
What are the key properties of tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane?
tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane has a molecular weight of 999.11 g/mol, XLogP of 9.80, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-ethyl-5-fluoro-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-1-carboxylate;6-(6-ethyl-5-fluoro-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;sulfane is sourced from PubChem (CID 160656726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).