4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine

C13H27NO3S — CID 114192898

IUPAC4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine
SMILESCC(N)CCS(=O)(=O)CCCCC1CCOCC1
InChIInChI=1S/C13H27NO3S/c1-12(14)7-11-18(15,16)10-3-2-4-13-5-8-17-9-6-13/h12-13H,2-11,14H2,1H3
InChIKeyGGGUOTUMIYLBGP-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.74
Rot. Bonds8

About 4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine

4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine (PubChem CID 114192898) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine
PubChem CID114192898
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine
SMILESCC(N)CCS(=O)(=O)CCCCC1CCOCC1
InChIInChI=1S/C13H27NO3S/c1-12(14)7-11-18(15,16)10-3-2-4-13-5-8-17-9-6-13/h12-13H,2-11,14H2,1H3
InChIKeyGGGUOTUMIYLBGP-UHFFFAOYSA-N
XLogP1.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(oxan-4-yl)butane-1-sulfonamide
CID 165485464
4-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]pentanamide
CID 115156830
4-decylsulfonylbutan-2-amine
CID 81195492
4-(2-ethylsulfonylethylsulfonyl)butan-2-amine
CID 81195480
5-ethylsulfonyl-1-(oxolan-3-yl)pentan-2-amine
CID 103986638
5-amino-N-methyl-N-(oxan-4-ylmethyl)hexanamide
CID 82852241
5-(cyclopentylmethylsulfonyl)pentan-2-amine
CID 64676281
1-(oxan-4-yl)propan-2-amine
CID 21054632
(2S)-1-(oxan-4-yl)propan-2-amine
CID 94422387
6-(oxan-4-ylmethoxy)hexan-2-amine
CID 62382428
7-amino-1-(oxan-4-yl)decan-5-one
CID 114193631
oxan-4-ylmethyl 6-amino-2-methylheptanoate
CID 65285134

Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine?
The IUPAC name of 4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine (CID 114192898) is 4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine.
What is the SMILES notation for 4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine?
The canonical SMILES for 4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine is CC(N)CCS(=O)(=O)CCCCC1CCOCC1.
What is the InChIKey of 4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine?
The InChIKey is GGGUOTUMIYLBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-12(14)7-11-18(15,16)10-3-2-4-13-5-8-17-9-6-13/h12-13H,2-11,14H2,1H3.
What are the key properties of 4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine?
4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine has a molecular weight of 277.43 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxan-4-yl)butylsulfonyl]butan-2-amine is sourced from PubChem (CID 114192898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).