tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate

C28H34FN3O6S — CID 66651729

IUPACtert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCCc2cc(S(=O)(=O)c3cc(F)cc4c3ncn4C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C28H34FN3O6S/c1-27(2,3)37-25(33)30-15-18-9-7-8-17-12-20(10-11-21(17)18)39(35,36)23-14-19(29)13-22-24(23)31-16-32(22)26(34)38-28(4,5)6/h10-14,16,18H,7-9,15H2,1-6H3,(H,30,33)
InChIKeyMHINDZMWUTZVLP-UHFFFAOYSA-N
MW559.66 g/mol
LogP5.74
Rot. Bonds4

About tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate

tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate (PubChem CID 66651729) has the molecular formula C28H34FN3O6S and a molecular weight of 559.66 g/mol. Its IUPAC name is tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate
PubChem CID66651729
Molecular FormulaC28H34FN3O6S
Molecular Weight559.66 g/mol
Exact Mass559.22
IUPAC Nametert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCCc2cc(S(=O)(=O)c3cc(F)cc4c3ncn4C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C28H34FN3O6S/c1-27(2,3)37-25(33)30-15-18-9-7-8-17-12-20(10-11-21(17)18)39(35,36)23-14-19(29)13-22-24(23)31-16-32(22)26(34)38-28(4,5)6/h10-14,16,18H,7-9,15H2,1-6H3,(H,30,33)
InChIKeyMHINDZMWUTZVLP-UHFFFAOYSA-N
XLogP5.74
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R)-6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 46889327
(R)-4-[5-(tert-Butoxycarbonylamino-methyl)-5,6,7,8-tetrahydro-naphthalen-2-ylsulfanyl]-6-fluoro-benzoimidazole-1-carboxylic acid tert-butyl ester
CID 59021732
[(1R)-6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 66651221
Tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]benzimidazole-1-carboxylate
CID 66651283
C-[6-(6-Fluoro-1H-benzoimidazol-4-ylsulfanyl)-1,2,3,4-tetrahydro-naphthalen-1-yl]-methylamine
CID 66651398
[6-[(6-fluoro-1H-benzimidazol-4-yl)sulfonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 66651569
Tert-butyl 4-[[5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate
CID 68415680
4-{[6-(4-Fluorophenyl)-2-naphthyl]sulfonyl}-1H-benzimidazole
CID 68898723
4-{[6-(4-Fluorophenyl)-2-naphthyl]sulfonyl}-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-benzimidazole
CID 68902357
[(1R)-6-[(6-fluoro-1H-benzimidazol-4-yl)sulfinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 70924354
Tert-butyl-[(2r,3r)-8-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido-[1,2-a]benzimidazol-2-yl]carbamate
CID 131728126
6-Fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylic acid
CID 140149027

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate (CID 66651729) is tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)NCC1CCCc2cc(S(=O)(=O)c3cc(F)cc4c3ncn4C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate?
The InChIKey is MHINDZMWUTZVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O6S/c1-27(2,3)37-25(33)30-15-18-9-7-8-17-12-20(10-11-21(17)18)39(35,36)23-14-19(29)13-22-24(23)31-16-32(22)26(34)38-28(4,5)6/h10-14,16,18H,7-9,15H2,1-6H3,(H,30,33).
What are the key properties of tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate?
tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate has a molecular weight of 559.66 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-4-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 66651729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).