3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine

C13H29NO4S2 — CID 64645015

IUPAC3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine
SMILESCCCNC(CCC)C(CC)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C13H29NO4S2/c1-5-8-12(14-9-6-2)13(7-3)20(17,18)11-10-19(4,15)16/h12-14H,5-11H2,1-4H3
InChIKeyXCXJHZCOZQWFJG-UHFFFAOYSA-N
MW327.51 g/mol
LogP1.39
Rot. Bonds11

About 3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine

3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine (PubChem CID 64645015) has the molecular formula C13H29NO4S2 and a molecular weight of 327.51 g/mol. Its IUPAC name is 3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine.

Molecular Properties

Compound Name3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine
PubChem CID64645015
Molecular FormulaC13H29NO4S2
Molecular Weight327.51 g/mol
Exact Mass327.15
IUPAC Name3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine
SMILESCCCNC(CCC)C(CC)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C13H29NO4S2/c1-5-8-12(14-9-6-2)13(7-3)20(17,18)11-10-19(4,15)16/h12-14H,5-11H2,1-4H3
InChIKeyXCXJHZCOZQWFJG-UHFFFAOYSA-N
XLogP1.39
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-7-methylsulfonyl-N-propylheptan-3-amine
CID 63562509
3-(4-bromophenyl)sulfonyl-N-propylheptan-4-amine
CID 64646850
3-ethyl-1-methylsulfonyl-N-propylpentan-2-amine
CID 105013715
2-(2-methylsulfonylethylsulfanyl)-N-propylpentan-3-amine
CID 64611487
3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine
CID 64675274
2-(2-methylsulfonylethylsulfinyl)-N-propylpentan-3-amine
CID 64659149
5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine
CID 116720556
4-methylsulfonyl-1-propan-2-ylsulfanyl-N-propylbutan-2-amine
CID 65131331
5-methyl-2-methylsulfonyl-N-propylheptan-3-amine
CID 115846138
1-cyclopropyl-1-methoxy-4-methylsulfonyl-N-propylbutan-2-amine
CID 116722742
4-methyl-1-methylsulfonyl-N-propylheptan-2-amine
CID 115601883
2-methoxy-2-methyl-6-methylsulfonyl-N-propylhexan-3-amine
CID 79197227

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine?
The IUPAC name of 3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine (CID 64645015) is 3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine.
What is the SMILES notation for 3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine?
The canonical SMILES for 3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine is CCCNC(CCC)C(CC)S(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of 3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine?
The InChIKey is XCXJHZCOZQWFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO4S2/c1-5-8-12(14-9-6-2)13(7-3)20(17,18)11-10-19(4,15)16/h12-14H,5-11H2,1-4H3.
What are the key properties of 3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine?
3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine has a molecular weight of 327.51 g/mol, XLogP of 1.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethylsulfonyl)-N-propylheptan-4-amine is sourced from PubChem (CID 64645015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).