(Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile

C15H18ClN3O2S — CID 86803231

IUPAC(Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile
SMILESCC1CCN(/C(N)=C(/C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H18ClN3O2S/c1-11-6-8-19(9-7-11)15(18)14(10-17)22(20,21)13-4-2-12(16)3-5-13/h2-5,11H,6-9,18H2,1H3/b15-14-
InChIKeyKLRDAYLRXHPVSS-PFONDFGASA-N
MW339.85 g/mol
LogP2.50
Rot. Bonds3

About (Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile

(Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile (PubChem CID 86803231) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is (Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile
PubChem CID86803231
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name(Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile
SMILESCC1CCN(/C(N)=C(/C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H18ClN3O2S/c1-11-6-8-19(9-7-11)15(18)14(10-17)22(20,21)13-4-2-12(16)3-5-13/h2-5,11H,6-9,18H2,1H3/b15-14-
InChIKeyKLRDAYLRXHPVSS-PFONDFGASA-N
XLogP2.50
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile
CID 7711333
2-(4-chlorophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
CID 78761127
N'-[2-(4-chlorophenyl)sulfonylethyl]-4-methylpiperidine-1-carboximidamide
CID 119112887
(E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile
CID 15414713
3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 736725
1-(4-chlorophenyl)sulfanyl-4-methylpiperidine
CID 142218555
2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile
CID 3842329
CID 131863452
CID 131863452
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
1-[3-(4-chlorophenyl)sulfonylphenyl]sulfonyl-4-methylpiperidine
CID 23820476
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 52724326

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile (CID 86803231) is (Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile is CC1CCN(/C(N)=C(/C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile?
The InChIKey is KLRDAYLRXHPVSS-PFONDFGASA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-11-6-8-19(9-7-11)15(18)14(10-17)22(20,21)13-4-2-12(16)3-5-13/h2-5,11H,6-9,18H2,1H3/b15-14-.
What are the key properties of (Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile?
(Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile has a molecular weight of 339.85 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile is sourced from PubChem (CID 86803231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).