4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide

C17H27N3O4S — CID 24818045

IUPAC4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C17H27N3O4S/c1-3-24-15-5-7-16(8-6-15)25(22,23)18-10-9-17(21)20-12-4-11-19(2)13-14-20/h5-8,18H,3-4,9-14H2,1-2H3
InChIKeyMKAJJAGCTRQXFV-UHFFFAOYSA-N
MW369.49 g/mol
LogP0.92
Rot. Bonds7

About 4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide

4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide (PubChem CID 24818045) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide
PubChem CID24818045
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C17H27N3O4S/c1-3-24-15-5-7-16(8-6-15)25(22,23)18-10-9-17(21)20-12-4-11-19(2)13-14-20/h5-8,18H,3-4,9-14H2,1-2H3
InChIKeyMKAJJAGCTRQXFV-UHFFFAOYSA-N
XLogP0.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide (CID 24818045) is 4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCN(C)CC2)cc1.
What is the InChIKey of 4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide?
The InChIKey is MKAJJAGCTRQXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-3-24-15-5-7-16(8-6-15)25(22,23)18-10-9-17(21)20-12-4-11-19(2)13-14-20/h5-8,18H,3-4,9-14H2,1-2H3.
What are the key properties of 4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide?
4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide has a molecular weight of 369.49 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 24818045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).