2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline

C16H23NO3S — CID 81192550

IUPAC2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
SMILESCc1c(N)cccc1S(=O)(=O)C1CCOC2(CCCC2)C1
InChIInChI=1S/C16H23NO3S/c1-12-14(17)5-4-6-15(12)21(18,19)13-7-10-20-16(11-13)8-2-3-9-16/h4-6,13H,2-3,7-11,17H2,1H3
InChIKeyPEMCPTGWJVYBBO-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.84
Rot. Bonds2

About 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline

2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline (PubChem CID 81192550) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline.

Molecular Properties

Compound Name2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
PubChem CID81192550
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
SMILESCc1c(N)cccc1S(=O)(=O)C1CCOC2(CCCC2)C1
InChIInChI=1S/C16H23NO3S/c1-12-14(17)5-4-6-15(12)21(18,19)13-7-10-20-16(11-13)8-2-3-9-16/h4-6,13H,2-3,7-11,17H2,1H3
InChIKeyPEMCPTGWJVYBBO-UHFFFAOYSA-N
XLogP2.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentylsulfonyl-2-methylaniline
CID 81190403
2-fluoro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 81192196
2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 81200757
2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906014
4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 81191909
2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)propan-1-amine
CID 81187744
2-(oxan-4-ylsulfonyl)aniline
CID 63936905
2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline
CID 81190309
3-fluoro-2-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 104831304
2-cycloheptylsulfonyl-6-methylaniline
CID 82935936
2-methyl-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43110377
3-amino-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylbenzenesulfonamide
CID 62527798

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline?
The IUPAC name of 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline (CID 81192550) is 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline.
What is the SMILES notation for 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline?
The canonical SMILES for 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline is Cc1c(N)cccc1S(=O)(=O)C1CCOC2(CCCC2)C1.
What is the InChIKey of 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline?
The InChIKey is PEMCPTGWJVYBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12-14(17)5-4-6-15(12)21(18,19)13-7-10-20-16(11-13)8-2-3-9-16/h4-6,13H,2-3,7-11,17H2,1H3.
What are the key properties of 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline?
2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline has a molecular weight of 309.43 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline is sourced from PubChem (CID 81192550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).