3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride

C17H25ClN4O3S — CID 120584502

IUPAC3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCc1cccc(S(=O)(=O)N2CCCCC2CNC(=O)CCN)c1C#N.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-13-5-4-7-16(15(13)11-19)25(23,24)21-10-3-2-6-14(21)12-20-17(22)8-9-18;/h4-5,7,14H,2-3,6,8-10,12,18H2,1H3,(H,20,22);1H
InChIKeyMETZCKYZZIZJDS-UHFFFAOYSA-N
MW400.93 g/mol
LogP1.30
Rot. Bonds6

About 3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride

3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride (PubChem CID 120584502) has the molecular formula C17H25ClN4O3S and a molecular weight of 400.93 g/mol. Its IUPAC name is 3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
PubChem CID120584502
Molecular FormulaC17H25ClN4O3S
Molecular Weight400.93 g/mol
Exact Mass400.13
IUPAC Name3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCc1cccc(S(=O)(=O)N2CCCCC2CNC(=O)CCN)c1C#N.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-13-5-4-7-16(15(13)11-19)25(23,24)21-10-3-2-6-14(21)12-20-17(22)8-9-18;/h4-5,7,14H,2-3,6,8-10,12,18H2,1H3,(H,20,22);1H
InChIKeyMETZCKYZZIZJDS-UHFFFAOYSA-N
XLogP1.30
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584768
3-amino-N-[[1-(2,5-dimethylfuran-3-yl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584439
methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
CID 120584596
3-amino-N-[[1-(benzenesulfonyl)piperidin-2-yl]methyl]propanamide
CID 120584763
3-amino-N-[[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584695
3-amino-N-[[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584700
3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584617
3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584481
methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate
CID 120584747
3-amino-N-[[1-(3,4-diethylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584507
3-amino-N-[(1-naphthalen-2-ylsulfonylpiperidin-2-yl)methyl]propanamide;hydrochloride
CID 120584760
3-amino-N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584572

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride (CID 120584502) is 3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride is Cc1cccc(S(=O)(=O)N2CCCCC2CNC(=O)CCN)c1C#N.Cl.
What is the InChIKey of 3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride?
The InChIKey is METZCKYZZIZJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S.ClH/c1-13-5-4-7-16(15(13)11-19)25(23,24)21-10-3-2-6-14(21)12-20-17(22)8-9-18;/h4-5,7,14H,2-3,6,8-10,12,18H2,1H3,(H,20,22);1H.
What are the key properties of 3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride?
3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-(2-cyano-3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120584502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).