1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile

C16H19ClN2O4S — CID 110409851

IUPAC1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCC(C#N)CC2)cc1Cl
InChIInChI=1S/C16H19ClN2O4S/c1-23-15-3-2-13(10-14(15)17)24(21,22)9-6-16(20)19-7-4-12(11-18)5-8-19/h2-3,10,12H,4-9H2,1H3
InChIKeyYJCIGKWMFQRCBJ-UHFFFAOYSA-N
MW370.86 g/mol
LogP2.27
Rot. Bonds5

About 1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile

1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile (PubChem CID 110409851) has the molecular formula C16H19ClN2O4S and a molecular weight of 370.86 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile
PubChem CID110409851
Molecular FormulaC16H19ClN2O4S
Molecular Weight370.86 g/mol
Exact Mass370.08
IUPAC Name1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCC(C#N)CC2)cc1Cl
InChIInChI=1S/C16H19ClN2O4S/c1-23-15-3-2-13(10-14(15)17)24(21,22)9-6-16(20)19-7-4-12(11-18)5-8-19/h2-3,10,12H,4-9H2,1H3
InChIKeyYJCIGKWMFQRCBJ-UHFFFAOYSA-N
XLogP2.27
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355283
3-(3-chloro-4-methoxyphenyl)sulfonyl-N-cyclohexylpropanamide
CID 110407206
3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 110408454
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one;hydrochloride
CID 119637167
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817644
3-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-cyanophenyl)propanamide
CID 110428569
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonitrile
CID 49064321
3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 110416123
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
CID 125119780
3-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-cyanophenyl)propanamide
CID 110428380
3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490636
3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 110626467

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile (CID 110409851) is 1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile is COc1ccc(S(=O)(=O)CCC(=O)N2CCC(C#N)CC2)cc1Cl.
What is the InChIKey of 1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile?
The InChIKey is YJCIGKWMFQRCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4S/c1-23-15-3-2-13(10-14(15)17)24(21,22)9-6-16(20)19-7-4-12(11-18)5-8-19/h2-3,10,12H,4-9H2,1H3.
What are the key properties of 1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile?
1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile has a molecular weight of 370.86 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-methoxyphenyl)sulfonylpropanoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 110409851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).