4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide

C13H21N3O2S — CID 43453924

IUPAC4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C13H21N3O2S/c1-2-15-19(17,18)13-6-4-12(5-7-13)16-10-3-8-14-9-11-16/h4-7,14-15H,2-3,8-11H2,1H3
InChIKeyBRFZUJMWRVHNBV-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.78
Rot. Bonds4

About 4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide

4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide (PubChem CID 43453924) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide
PubChem CID43453924
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C13H21N3O2S/c1-2-15-19(17,18)13-6-4-12(5-7-13)16-10-3-8-14-9-11-16/h4-7,14-15H,2-3,8-11H2,1H3
InChIKeyBRFZUJMWRVHNBV-UHFFFAOYSA-N
XLogP0.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-propylsulfonylphenyl)piperazine
CID 7148681
1-[4-(ethylsulfamoyl)phenyl]piperidine-3-carboxylic acid
CID 43453928
N-(3,5-dichlorophenyl)-4-piperazin-1-ylbenzenesulfonamide
CID 126622029
N-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 115966637
ethane;1-(4-fluorophenyl)-1,4-diazepane
CID 168950071
N-benzyl-4-piperidin-1-ylbenzenesulfonamide
CID 735438
4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride
CID 121464193
4-(4-amino-3-ethylpiperidin-1-yl)-N-ethylbenzenesulfonamide
CID 81452208
N-ethyl-4-[2-(methylaminomethyl)piperidin-1-yl]benzenesulfonamide
CID 63253614
N-ethyl-4-methyl-3-(piperazine-1-carbonyl)benzenesulfonamide
CID 119400509
4-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16891081
N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]naphthalene-2-sulfonamide;hydrochloride
CID 10231707

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide?
The IUPAC name of 4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide (CID 43453924) is 4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(N2CCCNCC2)cc1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide?
The InChIKey is BRFZUJMWRVHNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-2-15-19(17,18)13-6-4-12(5-7-13)16-10-3-8-14-9-11-16/h4-7,14-15H,2-3,8-11H2,1H3.
What are the key properties of 4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide?
4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide has a molecular weight of 283.40 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 43453924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).