(4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C17H24FNO4S — CID 96580442

IUPAC(4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESO=S(=O)(CCN[C@H]1CCOC2(CCOCC2)C1)c1ccc(F)cc1
InChIInChI=1S/C17H24FNO4S/c18-14-1-3-16(4-2-14)24(20,21)12-8-19-15-5-9-23-17(13-15)6-10-22-11-7-17/h1-4,15,19H,5-13H2/t15-/m0/s1
InChIKeyLTDKWWHJYSZZKY-HNNXBMFYSA-N
MW357.45 g/mol
LogP1.92
Rot. Bonds5

About (4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

(4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96580442) has the molecular formula C17H24FNO4S and a molecular weight of 357.45 g/mol. Its IUPAC name is (4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96580442
Molecular FormulaC17H24FNO4S
Molecular Weight357.45 g/mol
Exact Mass357.14
IUPAC Name(4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESO=S(=O)(CCN[C@H]1CCOC2(CCOCC2)C1)c1ccc(F)cc1
InChIInChI=1S/C17H24FNO4S/c18-14-1-3-16(4-2-14)24(20,21)12-8-19-15-5-9-23-17(13-15)6-10-22-11-7-17/h1-4,15,19H,5-13H2/t15-/m0/s1
InChIKeyLTDKWWHJYSZZKY-HNNXBMFYSA-N
XLogP1.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-1,9-dioxaspiro[5.5]undec-4-yl-3-(phenylsulfonyl)propanamide
CID 70781484
3-(2,5-Difluorophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 176167617
2-(2,5-Difluorophenyl)sulfonyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 176340833
1,9-Dioxaspiro[5.5]undec-4-yl{2-[(4-fluorophenyl)sulfonyl]ethyl}amine
CID 70777270
(4R)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96580441
N-[2-(2-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine
CID 107136491
N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine
CID 107136495
N-[2-(4-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine
CID 107136501
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 127613200
2,4,6-trifluoro-N-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)benzenesulfonamide
CID 154738687
2-ethyl-2-methyl-N-(2-phenylsulfanylethyl)oxan-4-amine
CID 64102839
N-(2-phenylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79895201

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96580442) is (4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine is O=S(=O)(CCN[C@H]1CCOC2(CCOCC2)C1)c1ccc(F)cc1.
What is the InChIKey of (4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is LTDKWWHJYSZZKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24FNO4S/c18-14-1-3-16(4-2-14)24(20,21)12-8-19-15-5-9-23-17(13-15)6-10-22-11-7-17/h1-4,15,19H,5-13H2/t15-/m0/s1.
What are the key properties of (4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
(4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 357.45 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-(4-fluorophenyl)sulfonylethyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96580442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).