2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile

C14H16ClN3O2S — CID 3842329

IUPAC2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile
SMILESN#CC(=CNN1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN3O2S/c15-12-4-6-13(7-5-12)21(19,20)14(10-16)11-17-18-8-2-1-3-9-18/h4-7,11,17H,1-3,8-9H2
InChIKeyFMTGROJWCGCPJI-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.47
Rot. Bonds4

About 2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile

2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile (PubChem CID 3842329) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile
PubChem CID3842329
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile
SMILESN#CC(=CNN1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN3O2S/c15-12-4-6-13(7-5-12)21(19,20)14(10-16)11-17-18-8-2-1-3-9-18/h4-7,11,17H,1-3,8-9H2
InChIKeyFMTGROJWCGCPJI-UHFFFAOYSA-N
XLogP2.47
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.47
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

3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 736725
(E)-2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile
CID 6047608
2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile
CID 7711333
2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile
CID 4246735
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 6144394
2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile
CID 5180355
(E)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 2819492
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 7709891
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 4860387
(2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
CID 1186539
methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate
CID 2793048

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile (CID 3842329) is 2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile is N#CC(=CNN1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile?
The InChIKey is FMTGROJWCGCPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c15-12-4-6-13(7-5-12)21(19,20)14(10-16)11-17-18-8-2-1-3-9-18/h4-7,11,17H,1-3,8-9H2.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile?
2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile has a molecular weight of 325.82 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile is sourced from PubChem (CID 3842329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).