N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride

C20H34ClN3O3S — CID 119571744

IUPACN-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1.Cl
InChIInChI=1S/C20H33N3O3S.ClH/c1-5-20(6-2,14-21)22-19(24)17-7-9-18(10-8-17)27(25,26)23-12-15(3)11-16(4)13-23;/h7-10,15-16H,5-6,11-14,21H2,1-4H3,(H,22,24);1H
InChIKeyXTOFDDCXZCOOIU-UHFFFAOYSA-N
MW432.03 g/mol
LogP3.02
Rot. Bonds7

About N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (PubChem CID 119571744) has the molecular formula C20H34ClN3O3S and a molecular weight of 432.03 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
PubChem CID119571744
Molecular FormulaC20H34ClN3O3S
Molecular Weight432.03 g/mol
Exact Mass431.20
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1.Cl
InChIInChI=1S/C20H33N3O3S.ClH/c1-5-20(6-2,14-21)22-19(24)17-7-9-18(10-8-17)27(25,26)23-12-15(3)11-16(4)13-23;/h7-10,15-16H,5-6,11-14,21H2,1-4H3,(H,22,24);1H
InChIKeyXTOFDDCXZCOOIU-UHFFFAOYSA-N
XLogP3.02
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.03
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 119571745
N-[(2S)-1-aminopropan-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 120508573
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-pentan-3-ylbenzamide
CID 2623059
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
N-butyl-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 9414256
N-(3-amino-2,2-dimethylpropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide;hydrochloride
CID 119656646
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9163818
N-[3-(aminomethyl)pentan-3-yl]-4-(cyclopropylsulfamoyl)benzamide
CID 119570566
N-(3-aminobutyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 119499240
N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-4-fluorobenzohydrazide
CID 18271490
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea
CID 9425553

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride (CID 119571744) is N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is CCC(CC)(CN)NC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
The InChIKey is XTOFDDCXZCOOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S.ClH/c1-5-20(6-2,14-21)22-19(24)17-7-9-18(10-8-17)27(25,26)23-12-15(3)11-16(4)13-23;/h7-10,15-16H,5-6,11-14,21H2,1-4H3,(H,22,24);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride has a molecular weight of 432.03 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride is sourced from PubChem (CID 119571744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).