4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline

C14H18FNO3S2 — CID 81191909

IUPAC4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline
SMILESNc1ccc(F)cc1S(=O)(=O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C14H18FNO3S2/c15-10-1-2-12(16)13(7-10)21(17,18)11-3-5-19-14(8-11)4-6-20-9-14/h1-2,7,11H,3-6,8-9,16H2
InChIKeyYUUYKPMDONQQRV-UHFFFAOYSA-N
MW331.43 g/mol
LogP2.24
Rot. Bonds2

About 4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline

4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline (PubChem CID 81191909) has the molecular formula C14H18FNO3S2 and a molecular weight of 331.43 g/mol. Its IUPAC name is 4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline
PubChem CID81191909
Molecular FormulaC14H18FNO3S2
Molecular Weight331.43 g/mol
Exact Mass331.07
IUPAC Name4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline
SMILESNc1ccc(F)cc1S(=O)(=O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C14H18FNO3S2/c15-10-1-2-12(16)13(7-10)21(17,18)11-3-5-19-14(8-11)4-6-20-9-14/h1-2,7,11H,3-6,8-9,16H2
InChIKeyYUUYKPMDONQQRV-UHFFFAOYSA-N
XLogP2.24
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 81192196
1-(4-fluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79912974
N-(2,4-difluorophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898248
4-fluoro-2-(3-methylcyclohexyl)sulfonylaniline
CID 81183010
(5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79913997
N-(4-fluoro-2-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903933
(2,4-difluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79922329
2-(2,4-difluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79909997
3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
CID 104831308
2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 81192550
2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 81200757
2-(3-ethylcyclohexyl)sulfonyl-4-fluoroaniline
CID 81184032

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline?
The IUPAC name of 4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline (CID 81191909) is 4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline.
What is the SMILES notation for 4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline?
The canonical SMILES for 4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline is Nc1ccc(F)cc1S(=O)(=O)C1CCOC2(CCSC2)C1.
What is the InChIKey of 4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline?
The InChIKey is YUUYKPMDONQQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S2/c15-10-1-2-12(16)13(7-10)21(17,18)11-3-5-19-14(8-11)4-6-20-9-14/h1-2,7,11H,3-6,8-9,16H2.
What are the key properties of 4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline?
4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline has a molecular weight of 331.43 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline is sourced from PubChem (CID 81191909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).