2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane

C29H39FN4O5S2 — CID 162062232

IUPAC2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane
SMILESCC1(C)OC[C@H](Cn2cc(F)c3c(/C=C/S(=O)(=O)N4CCC5(CC4)N=C(C4CCCCC4)NC5=O)cccc32)O1.S
InChIInChI=1S/C29H37FN4O5S.H2S/c1-28(2)38-19-22(39-28)17-33-18-23(30)25-20(9-6-10-24(25)33)11-16-40(36,37)34-14-12-29(13-15-34)27(35)31-26(32-29)21-7-4-3-5-8-21;/h6,9-11,16,18,21-22H,3-5,7-8,12-15,17,19H2,1-2H3,(H,31,32,35);1H2/b16-11+;/t22-;/m0./s1
InChIKeyYZZLQOCUIAFQOI-RLEZNZKFSA-N
MW606.79 g/mol
LogP4.29
Rot. Bonds6

About 2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane

2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane (PubChem CID 162062232) has the molecular formula C29H39FN4O5S2 and a molecular weight of 606.79 g/mol. Its IUPAC name is 2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane.

Molecular Properties

Compound Name2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane
PubChem CID162062232
Molecular FormulaC29H39FN4O5S2
Molecular Weight606.79 g/mol
Exact Mass606.23
IUPAC Name2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane
SMILESCC1(C)OC[C@H](Cn2cc(F)c3c(/C=C/S(=O)(=O)N4CCC5(CC4)N=C(C4CCCCC4)NC5=O)cccc32)O1.S
InChIInChI=1S/C29H37FN4O5S.H2S/c1-28(2)38-19-22(39-28)17-33-18-23(30)25-20(9-6-10-24(25)33)11-16-40(36,37)34-14-12-29(13-15-34)27(35)31-26(32-29)21-7-4-3-5-8-21;/h6,9-11,16,18,21-22H,3-5,7-8,12-15,17,19H2,1-2H3,(H,31,32,35);1H2/b16-11+;/t22-;/m0./s1
InChIKeyYZZLQOCUIAFQOI-RLEZNZKFSA-N
XLogP4.29
TPSA102.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.79
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane?
The IUPAC name of 2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane (CID 162062232) is 2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane.
What is the SMILES notation for 2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane?
The canonical SMILES for 2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane is CC1(C)OC[C@H](Cn2cc(F)c3c(/C=C/S(=O)(=O)N4CCC5(CC4)N=C(C4CCCCC4)NC5=O)cccc32)O1.S.
What is the InChIKey of 2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane?
The InChIKey is YZZLQOCUIAFQOI-RLEZNZKFSA-N. The full InChI is InChI=1S/C29H37FN4O5S.H2S/c1-28(2)38-19-22(39-28)17-33-18-23(30)25-20(9-6-10-24(25)33)11-16-40(36,37)34-14-12-29(13-15-34)27(35)31-26(32-29)21-7-4-3-5-8-21;/h6,9-11,16,18,21-22H,3-5,7-8,12-15,17,19H2,1-2H3,(H,31,32,35);1H2/b16-11+;/t22-;/m0./s1.
What are the key properties of 2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane?
2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane has a molecular weight of 606.79 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-8-[(E)-2-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoroindol-4-yl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;sulfane is sourced from PubChem (CID 162062232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).