N-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine

C15H26N2O2S — CID 69172177

IUPACN-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine
SMILESCCNC(CCCN)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H26N2O2S/c1-5-17-14(7-6-8-16)20(18,19)15-12(3)9-11(2)10-13(15)4/h9-10,14,17H,5-8,16H2,1-4H3
InChIKeyMNTBKHXZCORHIX-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.06
Rot. Bonds7

About N-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine

N-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine (PubChem CID 69172177) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is N-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine.

Molecular Properties

Compound NameN-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine
PubChem CID69172177
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC NameN-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine
SMILESCCNC(CCCN)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H26N2O2S/c1-5-17-14(7-6-8-16)20(18,19)15-12(3)9-11(2)10-13(15)4/h9-10,14,17H,5-8,16H2,1-4H3
InChIKeyMNTBKHXZCORHIX-UHFFFAOYSA-N
XLogP2.06
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine?
The IUPAC name of N-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine (CID 69172177) is N-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine.
What is the SMILES notation for N-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine?
The canonical SMILES for N-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine is CCNC(CCCN)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine?
The InChIKey is MNTBKHXZCORHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-5-17-14(7-6-8-16)20(18,19)15-12(3)9-11(2)10-13(15)4/h9-10,14,17H,5-8,16H2,1-4H3.
What are the key properties of N-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine?
N-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine has a molecular weight of 298.45 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2,4,6-trimethylphenyl)sulfonylbutane-1,4-diamine is sourced from PubChem (CID 69172177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).