4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride

C15H24ClN3O3S — CID 119417766

IUPAC4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc(CCC(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C15H23N3O3S.ClH/c1-16-22(20,21)14-6-3-13(4-7-14)5-8-15(19)18-11-2-9-17-10-12-18;/h3-4,6-7,16-17H,2,5,8-12H2,1H3;1H
InChIKeyHFBGTZAKKAQFEJ-UHFFFAOYSA-N
MW361.90 g/mol
LogP0.77
Rot. Bonds5

About 4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride

4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride (PubChem CID 119417766) has the molecular formula C15H24ClN3O3S and a molecular weight of 361.90 g/mol. Its IUPAC name is 4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride
PubChem CID119417766
Molecular FormulaC15H24ClN3O3S
Molecular Weight361.90 g/mol
Exact Mass361.12
IUPAC Name4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc(CCC(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C15H23N3O3S.ClH/c1-16-22(20,21)14-6-3-13(4-7-14)5-8-15(19)18-11-2-9-17-10-12-18;/h3-4,6-7,16-17H,2,5,8-12H2,1H3;1H
InChIKeyHFBGTZAKKAQFEJ-UHFFFAOYSA-N
XLogP0.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-4-[3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119398091
4-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 55901390
3-[4-(methylsulfamoyl)phenyl]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119393763
N-methyl-4-[3-oxo-3-(3-piperidin-1-ylazetidin-1-yl)propyl]benzenesulfonamide
CID 91786157
4-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 119520096
4-[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 119624651
N-methyl-4-[3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 42572717
N,1-dimethyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]piperazine-2-carboxamide
CID 110085958
N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride
CID 120729176
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 6457606
N-methyl-4-[3-oxo-3-(4-pyrazin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 32646466
4-[3-(4-fluorophenyl)propanoyl]-N-methylpiperazine-1-sulfonamide
CID 110611459

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride (CID 119417766) is 4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride is CNS(=O)(=O)c1ccc(CCC(=O)N2CCCNCC2)cc1.Cl.
What is the InChIKey of 4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride?
The InChIKey is HFBGTZAKKAQFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S.ClH/c1-16-22(20,21)14-6-3-13(4-7-14)5-8-15(19)18-11-2-9-17-10-12-18;/h3-4,6-7,16-17H,2,5,8-12H2,1H3;1H.
What are the key properties of 4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride?
4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride has a molecular weight of 361.90 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119417766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).