5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide

C22H34FNO5S2 — CID 151171815

IUPAC5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide
SMILESCCC1(C(CC(C)(C)S(N)=O)C(F)S(=O)(=O)c2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C22H34FNO5S2/c1-4-21(10-12-22(13-11-21)28-14-15-29-22)18(16-20(2,3)30(24)25)19(23)31(26,27)17-8-6-5-7-9-17/h5-9,18-19H,4,10-16,24H2,1-3H3
InChIKeyNCLANFBLGQIYKC-UHFFFAOYSA-N
MW475.65 g/mol
LogP3.88
Rot. Bonds8

About 5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide

5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide (PubChem CID 151171815) has the molecular formula C22H34FNO5S2 and a molecular weight of 475.65 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide
PubChem CID151171815
Molecular FormulaC22H34FNO5S2
Molecular Weight475.65 g/mol
Exact Mass475.19
IUPAC Name5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide
SMILESCCC1(C(CC(C)(C)S(N)=O)C(F)S(=O)(=O)c2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C22H34FNO5S2/c1-4-21(10-12-22(13-11-21)28-14-15-29-22)18(16-20(2,3)30(24)25)19(23)31(26,27)17-8-6-5-7-9-17/h5-9,18-19H,4,10-16,24H2,1-3H3
InChIKeyNCLANFBLGQIYKC-UHFFFAOYSA-N
XLogP3.88
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.65
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-propane-2-sulfinic acid [2-benzenesulfonyl-1-(8-ethyl-1,4-dioxa-spiro[4.5]dec-8-yl)-2-fluoro-ethyl]-amide
CID 58380839
[(4'aS,5'R,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane
CID 10602409
8-(Tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane
CID 157168676
8-[1-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane
CID 10924957
2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane
CID 11046090
3-(Benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11531063
10-(Benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11596092
7-(Benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane
CID 20653358
4,4-Dimethyl-1,1 (ethylenedioxy)-3-(phenylsulfonyl)-cyclohexane
CID 21999127
4,4-Dimethyl-1,1-(ethylenedioxy)-3-(10-hydroxydecyl)-3-(phenylsulfonyl)-cyclohexane
CID 21999135
2-[1-[2-(Benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane
CID 22042325
2-[1-[2-(Benzenesulfonyl)ethyl]cyclopropyl]-2-hexyl-1,3-dioxolane
CID 22042430

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide?
The IUPAC name of 5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide (CID 151171815) is 5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide.
What is the SMILES notation for 5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide?
The canonical SMILES for 5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide is CCC1(C(CC(C)(C)S(N)=O)C(F)S(=O)(=O)c2ccccc2)CCC2(CC1)OCCO2.
What is the InChIKey of 5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide?
The InChIKey is NCLANFBLGQIYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNO5S2/c1-4-21(10-12-22(13-11-21)28-14-15-29-22)18(16-20(2,3)30(24)25)19(23)31(26,27)17-8-6-5-7-9-17/h5-9,18-19H,4,10-16,24H2,1-3H3.
What are the key properties of 5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide?
5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide has a molecular weight of 475.65 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide is sourced from PubChem (CID 151171815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).