3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride

C16H26ClN3O3S — CID 119416501

IUPAC3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCNCC2)c1.Cl
InChIInChI=1S/C16H25N3O3S.ClH/c1-3-19(4-2)23(21,22)15-8-5-7-14(13-15)16(20)18-11-6-9-17-10-12-18;/h5,7-8,13,17H,3-4,6,9-12H2,1-2H3;1H
InChIKeyVUGSQIVSBGUBRH-UHFFFAOYSA-N
MW375.92 g/mol
LogP1.57
Rot. Bonds5

About 3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride

3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride (PubChem CID 119416501) has the molecular formula C16H26ClN3O3S and a molecular weight of 375.92 g/mol. Its IUPAC name is 3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride
PubChem CID119416501
Molecular FormulaC16H26ClN3O3S
Molecular Weight375.92 g/mol
Exact Mass375.14
IUPAC Name3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCNCC2)c1.Cl
InChIInChI=1S/C16H25N3O3S.ClH/c1-3-19(4-2)23(21,22)15-8-5-7-14(13-15)16(20)18-11-6-9-17-10-12-18;/h5,7-8,13,17H,3-4,6,9-12H2,1-2H3;1H
InChIKeyVUGSQIVSBGUBRH-UHFFFAOYSA-N
XLogP1.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3-(diethylsulfamoyl)benzamide
CID 119414247
N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide
CID 119416583
(3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119416326
3-(4-benzoylpiperidine-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 18143310
N,N-diethyl-3-(3-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 60559058
N,N-diethyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119396973
4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 119418489
N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 77080975
3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 55474093
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
ethyl 1-[3-(diethylsulfamoyl)benzoyl]piperidine-3-carboxylate
CID 46684274
3-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 95378591

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride (CID 119416501) is 3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride is CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCNCC2)c1.Cl.
What is the InChIKey of 3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride?
The InChIKey is VUGSQIVSBGUBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.ClH/c1-3-19(4-2)23(21,22)15-8-5-7-14(13-15)16(20)18-11-6-9-17-10-12-18;/h5,7-8,13,17H,3-4,6,9-12H2,1-2H3;1H.
What are the key properties of 3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride?
3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride has a molecular weight of 375.92 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119416501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).