1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone

C20H26FNO3S2 — CID 58183929

IUPAC1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C20H26FNO3S2/c1-20(2,3)27(24,25)12-13-4-6-14(7-5-13)17(23)11-19-22-16-9-8-15(21)10-18(16)26-19/h8-10,13-14H,4-7,11-12H2,1-3H3
InChIKeyJGVBJKIJRJBGLX-UHFFFAOYSA-N
MW411.56 g/mol
LogP4.57
Rot. Bonds5

About 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone

1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone (PubChem CID 58183929) has the molecular formula C20H26FNO3S2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone
PubChem CID58183929
Molecular FormulaC20H26FNO3S2
Molecular Weight411.56 g/mol
Exact Mass411.13
IUPAC Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C20H26FNO3S2/c1-20(2,3)27(24,25)12-13-4-6-14(7-5-13)17(23)11-19-22-16-9-8-15(21)10-18(16)26-19/h8-10,13-14H,4-7,11-12H2,1-3H3
InChIKeyJGVBJKIJRJBGLX-UHFFFAOYSA-N
XLogP4.57
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone (CID 58183929) is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone is CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone?
The InChIKey is JGVBJKIJRJBGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO3S2/c1-20(2,3)27(24,25)12-13-4-6-14(7-5-13)17(23)11-19-22-16-9-8-15(21)10-18(16)26-19/h8-10,13-14H,4-7,11-12H2,1-3H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone?
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone has a molecular weight of 411.56 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanone is sourced from PubChem (CID 58183929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).