N,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine

C12H28N2O4S2 — CID 16727464

IUPACN,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CS(C)(=O)=O)NCCNC(CC)CS(C)(=O)=O
InChIInChI=1S/C12H28N2O4S2/c1-5-11(9-19(3,15)16)13-7-8-14-12(6-2)10-20(4,17)18/h11-14H,5-10H2,1-4H3
InChIKeyAIGVXDMWBNPIFQ-UHFFFAOYSA-N
MW328.50 g/mol
LogP-0.19
Rot. Bonds11

About N,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine

N,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine (PubChem CID 16727464) has the molecular formula C12H28N2O4S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is N,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine
PubChem CID16727464
Molecular FormulaC12H28N2O4S2
Molecular Weight328.50 g/mol
Exact Mass328.15
IUPAC NameN,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CS(C)(=O)=O)NCCNC(CC)CS(C)(=O)=O
InChIInChI=1S/C12H28N2O4S2/c1-5-11(9-19(3,15)16)13-7-8-14-12(6-2)10-20(4,17)18/h11-14H,5-10H2,1-4H3
InChIKeyAIGVXDMWBNPIFQ-UHFFFAOYSA-N
XLogP-0.19
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine?
The IUPAC name of N,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine (CID 16727464) is N,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine is CCC(CS(C)(=O)=O)NCCNC(CC)CS(C)(=O)=O.
What is the InChIKey of N,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine?
The InChIKey is AIGVXDMWBNPIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O4S2/c1-5-11(9-19(3,15)16)13-7-8-14-12(6-2)10-20(4,17)18/h11-14H,5-10H2,1-4H3.
What are the key properties of N,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine?
N,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine has a molecular weight of 328.50 g/mol, XLogP of -0.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1-methylsulfonylbutan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 16727464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).