N-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride

C17H29ClN2O5S — CID 119570335

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1.Cl
InChIInChI=1S/C17H28N2O5S.ClH/c1-5-17(6-2,12-18)19-16(20)9-10-25(21,22)13-7-8-14(23-3)15(11-13)24-4;/h7-8,11H,5-6,9-10,12,18H2,1-4H3,(H,19,20);1H
InChIKeyKMBCQFOMNVLYMY-UHFFFAOYSA-N
MW408.95 g/mol
LogP1.92
Rot. Bonds10

About N-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride (PubChem CID 119570335) has the molecular formula C17H29ClN2O5S and a molecular weight of 408.95 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride
PubChem CID119570335
Molecular FormulaC17H29ClN2O5S
Molecular Weight408.95 g/mol
Exact Mass408.15
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1.Cl
InChIInChI=1S/C17H28N2O5S.ClH/c1-5-17(6-2,12-18)19-16(20)9-10-25(21,22)13-7-8-14(23-3)15(11-13)24-4;/h7-8,11H,5-6,9-10,12,18H2,1-4H3,(H,19,20);1H
InChIKeyKMBCQFOMNVLYMY-UHFFFAOYSA-N
XLogP1.92
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
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N-(3-aminobutyl)-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride
CID 119497210
3-(3,4-dimethoxyphenyl)sulfonyl-N,N-diethylpropanamide
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3-(3,4-dimethoxyphenyl)sulfonyl-N-(2-ethylphenyl)propanamide
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N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]propanamide
CID 110357908
3-(3,4-dimethoxyphenyl)sulfonyl-N-(piperidin-3-ylmethyl)propanamide;hydrochloride
CID 119462202
3-(3,4-dimethoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide
CID 110422136
3-(3,4-dimethoxyphenyl)sulfonyl-N,N-dipropylpropanamide
CID 110416390
3-(3,4-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)propanamide
CID 110417830
(2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid
CID 119364738
3-(3,4-dimethoxyphenyl)sulfonyl-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 110633484

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride (CID 119570335) is N-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride is CCC(CC)(CN)NC(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride?
The InChIKey is KMBCQFOMNVLYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5S.ClH/c1-5-17(6-2,12-18)19-16(20)9-10-25(21,22)13-7-8-14(23-3)15(11-13)24-4;/h7-8,11H,5-6,9-10,12,18H2,1-4H3,(H,19,20);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride has a molecular weight of 408.95 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride is sourced from PubChem (CID 119570335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).