4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine

C12H26N2O4S3 — CID 66383682

IUPAC4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCS(=O)(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C12H26N2O4S3/c1-11(2)13-6-4-5-9-21(17,18)14-7-8-19-10-12(14)20(3,15)16/h11-13H,4-10H2,1-3H3
InChIKeyOLJCSHVYXTXOEC-UHFFFAOYSA-N
MW358.55 g/mol
LogP0.51
Rot. Bonds8

About 4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine

4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine (PubChem CID 66383682) has the molecular formula C12H26N2O4S3 and a molecular weight of 358.55 g/mol. Its IUPAC name is 4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine
PubChem CID66383682
Molecular FormulaC12H26N2O4S3
Molecular Weight358.55 g/mol
Exact Mass358.11
IUPAC Name4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCS(=O)(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C12H26N2O4S3/c1-11(2)13-6-4-5-9-21(17,18)14-7-8-19-10-12(14)20(3,15)16/h11-13H,4-10H2,1-3H3
InChIKeyOLJCSHVYXTXOEC-UHFFFAOYSA-N
XLogP0.51
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylsulfonylthiomorpholin-4-yl)-N-propan-2-ylbutan-1-amine
CID 66382063
6-(3-ethylsulfonylthiomorpholin-4-yl)-N-propan-2-ylhexan-1-amine
CID 66378310
N-ethyl-3-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylpropan-1-amine
CID 66378170
4-(4-chlorobutylsulfonyl)-3-ethylsulfonylthiomorpholine
CID 66376976
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine
CID 102729039
3-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylpropan-1-ol
CID 66376812
3-ethylsulfonyl-4-propylsulfonylthiomorpholine
CID 66376427
3,3-dimethyl-4-(3-methylsulfonylthiomorpholin-4-yl)-N-propylbutan-2-amine
CID 66454113
4-methyl-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]pentan-1-amine
CID 66382459
N-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-amine
CID 66381861
N-[[4-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 66382807
N-[[6-(3-methylsulfonylthiomorpholin-4-yl)pyrazin-2-yl]methyl]propan-2-amine
CID 66450933

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine (CID 66383682) is 4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine is CC(C)NCCCCS(=O)(=O)N1CCSCC1S(C)(=O)=O.
What is the InChIKey of 4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine?
The InChIKey is OLJCSHVYXTXOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4S3/c1-11(2)13-6-4-5-9-21(17,18)14-7-8-19-10-12(14)20(3,15)16/h11-13H,4-10H2,1-3H3.
What are the key properties of 4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine?
4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine has a molecular weight of 358.55 g/mol, XLogP of 0.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylthiomorpholin-4-yl)sulfonyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 66383682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).