4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride

C13H18ClN3O3S — CID 120874332

IUPAC4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride
SMILESCOc1cc(C#N)ccc1S(=O)(=O)N1CCC(N)CC1.Cl
InChIInChI=1S/C13H17N3O3S.ClH/c1-19-12-8-10(9-14)2-3-13(12)20(17,18)16-6-4-11(15)5-7-16;/h2-3,8,11H,4-7,15H2,1H3;1H
InChIKeyNJBZGICUPHSBDT-UHFFFAOYSA-N
MW331.82 g/mol
LogP1.10
Rot. Bonds3

About 4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride

4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride (PubChem CID 120874332) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.82 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride
PubChem CID120874332
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.82 g/mol
Exact Mass331.08
IUPAC Name4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride
SMILESCOc1cc(C#N)ccc1S(=O)(=O)N1CCC(N)CC1.Cl
InChIInChI=1S/C13H17N3O3S.ClH/c1-19-12-8-10(9-14)2-3-13(12)20(17,18)16-6-4-11(15)5-7-16;/h2-3,8,11H,4-7,15H2,1H3;1H
InChIKeyNJBZGICUPHSBDT-UHFFFAOYSA-N
XLogP1.10
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875095
3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 120875015
3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride
CID 120999088
3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 120875940
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 119962403
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103828847
1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959404
[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605335
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081099
3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 120875722
3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875104
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride?
The IUPAC name of 4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride (CID 120874332) is 4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride.
What is the SMILES notation for 4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride?
The canonical SMILES for 4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride is COc1cc(C#N)ccc1S(=O)(=O)N1CCC(N)CC1.Cl.
What is the InChIKey of 4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride?
The InChIKey is NJBZGICUPHSBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S.ClH/c1-19-12-8-10(9-14)2-3-13(12)20(17,18)16-6-4-11(15)5-7-16;/h2-3,8,11H,4-7,15H2,1H3;1H.
What are the key properties of 4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride?
4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride has a molecular weight of 331.82 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride is sourced from PubChem (CID 120874332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).