4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine

C11H24N2O2S2 — CID 107459996

IUPAC4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine
SMILESCC1(C)CCN(S(=O)(=O)CCCCN)CCS1
InChIInChI=1S/C11H24N2O2S2/c1-11(2)5-7-13(8-9-16-11)17(14,15)10-4-3-6-12/h3-10,12H2,1-2H3
InChIKeyOALTUJPTANCWIH-UHFFFAOYSA-N
MW280.46 g/mol
LogP1.27
Rot. Bonds5

About 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine

4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine (PubChem CID 107459996) has the molecular formula C11H24N2O2S2 and a molecular weight of 280.46 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine.

Molecular Properties

Compound Name4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine
PubChem CID107459996
Molecular FormulaC11H24N2O2S2
Molecular Weight280.46 g/mol
Exact Mass280.13
IUPAC Name4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine
SMILESCC1(C)CCN(S(=O)(=O)CCCCN)CCS1
InChIInChI=1S/C11H24N2O2S2/c1-11(2)5-7-13(8-9-16-11)17(14,15)10-4-3-6-12/h3-10,12H2,1-2H3
InChIKeyOALTUJPTANCWIH-UHFFFAOYSA-N
XLogP1.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 51.27
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

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
CID 107459905
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine
CID 107460039
3-(4,4-dimethylpiperidin-1-yl)sulfonylpropan-1-amine
CID 62936725
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile
CID 107271376
3-(8-azaspiro[4.5]decan-8-ylsulfonyl)propan-1-amine
CID 63159425
4-(azepan-1-ylsulfonyl)butan-1-amine
CID 28704736
7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
CID 107456569
[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine
CID 107460025
4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107458005
6-(4-methylpiperazin-1-yl)sulfonylhexan-1-amine
CID 67176093
2,2-dimethyl-4-propylsulfonylthiomorpholine
CID 115683071
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
CID 107459915

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine?
The IUPAC name of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine (CID 107459996) is 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine.
What is the SMILES notation for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine?
The canonical SMILES for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine is CC1(C)CCN(S(=O)(=O)CCCCN)CCS1.
What is the InChIKey of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine?
The InChIKey is OALTUJPTANCWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S2/c1-11(2)5-7-13(8-9-16-11)17(14,15)10-4-3-6-12/h3-10,12H2,1-2H3.
What are the key properties of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine?
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine has a molecular weight of 280.46 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine is sourced from PubChem (CID 107459996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).