2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine

C11H25N3O2S — CID 114087353

IUPAC2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine
SMILESCCC1CN(C)CCCN1S(=O)(=O)CCNC
InChIInChI=1S/C11H25N3O2S/c1-4-11-10-13(3)7-5-8-14(11)17(15,16)9-6-12-2/h11-12H,4-10H2,1-3H3
InChIKeyBWGAIRUDXWBCKT-UHFFFAOYSA-N
MW263.41 g/mol
LogP-0.05
Rot. Bonds5

About 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine

2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine (PubChem CID 114087353) has the molecular formula C11H25N3O2S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine
PubChem CID114087353
Molecular FormulaC11H25N3O2S
Molecular Weight263.41 g/mol
Exact Mass263.17
IUPAC Name2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine
SMILESCCC1CN(C)CCCN1S(=O)(=O)CCNC
InChIInChI=1S/C11H25N3O2S/c1-4-11-10-13(3)7-5-8-14(11)17(15,16)9-6-12-2/h11-12H,4-10H2,1-3H3
InChIKeyBWGAIRUDXWBCKT-UHFFFAOYSA-N
XLogP-0.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine?
The IUPAC name of 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine (CID 114087353) is 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine.
What is the SMILES notation for 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine?
The canonical SMILES for 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine is CCC1CN(C)CCCN1S(=O)(=O)CCNC.
What is the InChIKey of 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine?
The InChIKey is BWGAIRUDXWBCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O2S/c1-4-11-10-13(3)7-5-8-14(11)17(15,16)9-6-12-2/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine?
2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine has a molecular weight of 263.41 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine is sourced from PubChem (CID 114087353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).