N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide

C18H29N3O3S2 — CID 119395012

IUPACN-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCNCC1CCCN(C(=O)C(CCSC)NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H29N3O3S2/c1-19-13-15-7-6-11-21(14-15)18(22)17(10-12-25-2)20-26(23,24)16-8-4-3-5-9-16/h3-5,8-9,15,17,19-20H,6-7,10-14H2,1-2H3
InChIKeyGQLXZNFCVBYLMJ-UHFFFAOYSA-N
MW399.58 g/mol
LogP1.54
Rot. Bonds9

About N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide

N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 119395012) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID119395012
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC NameN-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCNCC1CCCN(C(=O)C(CCSC)NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H29N3O3S2/c1-19-13-15-7-6-11-21(14-15)18(22)17(10-12-25-2)20-26(23,24)16-8-4-3-5-9-16/h3-5,8-9,15,17,19-20H,6-7,10-14H2,1-2H3
InChIKeyGQLXZNFCVBYLMJ-UHFFFAOYSA-N
XLogP1.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119542866
N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 51149469
N-[1-[4-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119559965
4-methyl-N-[1-[3-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 119490833
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55720622
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 122080186
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
CID 119395667
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 41100869
1-[3-(methylaminomethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119397483
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 120810326

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide (CID 119395012) is N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide is CNCC1CCCN(C(=O)C(CCSC)NS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is GQLXZNFCVBYLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-19-13-15-7-6-11-21(14-15)18(22)17(10-12-25-2)20-26(23,24)16-8-4-3-5-9-16/h3-5,8-9,15,17,19-20H,6-7,10-14H2,1-2H3.
What are the key properties of N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 399.58 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 119395012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).