N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride

C18H30ClN3O3S2 — CID 119542866

IUPACN-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
SMILESCNCC1CCN(C(=O)C(CCSC)NS(=O)(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C18H29N3O3S2.ClH/c1-19-14-15-8-11-21(12-9-15)18(22)17(10-13-25-2)20-26(23,24)16-6-4-3-5-7-16;/h3-7,15,17,19-20H,8-14H2,1-2H3;1H
InChIKeyGRQKZTQONCCJNN-UHFFFAOYSA-N
MW436.04 g/mol
LogP1.97
Rot. Bonds9

About N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride

N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride (PubChem CID 119542866) has the molecular formula C18H30ClN3O3S2 and a molecular weight of 436.04 g/mol. Its IUPAC name is N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
PubChem CID119542866
Molecular FormulaC18H30ClN3O3S2
Molecular Weight436.04 g/mol
Exact Mass435.14
IUPAC NameN-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
SMILESCNCC1CCN(C(=O)C(CCSC)NS(=O)(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C18H29N3O3S2.ClH/c1-19-14-15-8-11-21(12-9-15)18(22)17(10-13-25-2)20-26(23,24)16-6-4-3-5-7-16;/h3-7,15,17,19-20H,8-14H2,1-2H3;1H
InChIKeyGRQKZTQONCCJNN-UHFFFAOYSA-N
XLogP1.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.04
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride with MolForge

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Related Compounds

N-[1-[4-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119559965
N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 119395012
N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 51149469
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 120810326
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20969431
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 41100869
N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
4-methyl-N-[1-[3-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 119490833
N-[4-methylsulfanyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 55683944

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride (CID 119542866) is N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride is CNCC1CCN(C(=O)C(CCSC)NS(=O)(=O)c2ccccc2)CC1.Cl.
What is the InChIKey of N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride?
The InChIKey is GRQKZTQONCCJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S2.ClH/c1-19-14-15-8-11-21(12-9-15)18(22)17(10-13-25-2)20-26(23,24)16-6-4-3-5-7-16;/h3-7,15,17,19-20H,8-14H2,1-2H3;1H.
What are the key properties of N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride?
N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride has a molecular weight of 436.04 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119542866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).