4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide

C18H17ClN2O3S2 — CID 17495051

IUPAC4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)NCCSCc2ccccc2C#N)ccc1Cl
InChIInChI=1S/C18H17ClN2O3S2/c1-26(23,24)17-10-13(6-7-16(17)19)18(22)21-8-9-25-12-15-5-3-2-4-14(15)11-20/h2-7,10H,8-9,12H2,1H3,(H,21,22)
InChIKeyYUGFEIARCXRZEZ-UHFFFAOYSA-N
MW408.93 g/mol
LogP3.28
Rot. Bonds7

About 4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide

4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide (PubChem CID 17495051) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide
PubChem CID17495051
Molecular FormulaC18H17ClN2O3S2
Molecular Weight408.93 g/mol
Exact Mass408.04
IUPAC Name4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)NCCSCc2ccccc2C#N)ccc1Cl
InChIInChI=1S/C18H17ClN2O3S2/c1-26(23,24)17-10-13(6-7-16(17)19)18(22)21-8-9-25-12-15-5-3-2-4-14(15)11-20/h2-7,10H,8-9,12H2,1H3,(H,21,22)
InChIKeyYUGFEIARCXRZEZ-UHFFFAOYSA-N
XLogP3.28
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
CID 8757035
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide
CID 24548866
4-chloro-N-[2-(2-methylpropanoylamino)ethyl]-3-methylsulfonylbenzamide
CID 32969715
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46819881
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
CID 46653390
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]thiophene-3-carboxamide
CID 8757192
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46653351
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 126189821
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide
CID 24515813
4-chloro-N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-methylsulfonylbenzamide
CID 55963196
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide
CID 8757159
N-(2-benzylsulfanylethyl)-4-chloro-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 4285885

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide (CID 17495051) is 4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)NCCSCc2ccccc2C#N)ccc1Cl.
What is the InChIKey of 4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide?
The InChIKey is YUGFEIARCXRZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-26(23,24)17-10-13(6-7-16(17)19)18(22)21-8-9-25-12-15-5-3-2-4-14(15)11-20/h2-7,10H,8-9,12H2,1H3,(H,21,22).
What are the key properties of 4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide?
4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide has a molecular weight of 408.93 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 17495051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).