N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride

C18H30ClN3O4S — CID 120591312

IUPACN-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
SMILESCOC(CN)CC(=O)N1CCCC(CNS(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C18H29N3O4S.ClH/c1-14-5-7-17(8-6-14)26(23,24)20-12-15-4-3-9-21(13-15)18(22)10-16(11-19)25-2;/h5-8,15-16,20H,3-4,9-13,19H2,1-2H3;1H
InChIKeyOEPIMGSRXMYMFN-UHFFFAOYSA-N
MW419.98 g/mol
LogP1.30
Rot. Bonds8

About N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride

N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 120591312) has the molecular formula C18H30ClN3O4S and a molecular weight of 419.98 g/mol. Its IUPAC name is N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
PubChem CID120591312
Molecular FormulaC18H30ClN3O4S
Molecular Weight419.98 g/mol
Exact Mass419.16
IUPAC NameN-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
SMILESCOC(CN)CC(=O)N1CCCC(CNS(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C18H29N3O4S.ClH/c1-14-5-7-17(8-6-14)26(23,24)20-12-15-4-3-9-21(13-15)18(22)10-16(11-19)25-2;/h5-8,15-16,20H,3-4,9-13,19H2,1-2H3;1H
InChIKeyOEPIMGSRXMYMFN-UHFFFAOYSA-N
XLogP1.30
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(4-aminobutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314566
N-[[1-[(2R)-2-aminopropanoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 119314559
N-[[1-(1-aminocyclohexanecarbonyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314564
4-methyl-N-[[1-[2-(4-nitrophenyl)acetyl]piperidin-3-yl]methyl]benzenesulfonamide
CID 60618195
4-methyl-N-[[(3S)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52522304
N,N-diethyl-5-[3-[[(4-methylphenyl)sulfonylamino]methyl]piperidin-1-yl]-5-oxopentanamide
CID 56521008
4-methoxy-N-[[(3R)-1-(2-pyrrolidin-1-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 26333357
4-methoxy-N-[[(3S)-1-(2-piperidin-1-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42460993
4-methyl-N-[[(3R)-1-(naphthalene-1-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52507385
4-methyl-N-[2-oxo-2-[3-(phenylmethoxymethyl)piperidin-1-yl]ethyl]benzenesulfonamide
CID 142630178
N-[[(3R)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 95250014
N-[[(3S)-1-(2,3-dichlorobenzoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 52859988

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride (CID 120591312) is N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride is COC(CN)CC(=O)N1CCCC(CNS(=O)(=O)c2ccc(C)cc2)C1.Cl.
What is the InChIKey of N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is OEPIMGSRXMYMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S.ClH/c1-14-5-7-17(8-6-14)26(23,24)20-12-15-4-3-9-21(13-15)18(22)10-16(11-19)25-2;/h5-8,15-16,20H,3-4,9-13,19H2,1-2H3;1H.
What are the key properties of N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride?
N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-amino-3-methoxybutanoyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120591312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).