6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide

C17H19N3O2S2 — CID 40663664

IUPAC6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(SCc2ccc(C#N)cc2)nc1
InChIInChI=1S/C17H19N3O2S2/c1-3-20(4-2)24(21,22)16-9-10-17(19-12-16)23-13-15-7-5-14(11-18)6-8-15/h5-10,12H,3-4,13H2,1-2H3
InChIKeyIPQXBOGAEXVLEB-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.28
Rot. Bonds7

About 6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide

6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide (PubChem CID 40663664) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
PubChem CID40663664
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(SCc2ccc(C#N)cc2)nc1
InChIInChI=1S/C17H19N3O2S2/c1-3-20(4-2)24(21,22)16-9-10-17(19-12-16)23-13-15-7-5-14(11-18)6-8-15/h5-10,12H,3-4,13H2,1-2H3
InChIKeyIPQXBOGAEXVLEB-UHFFFAOYSA-N
XLogP3.28
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-6-[(4-methylphenyl)methylsulfanyl]pyridine-3-sulfonamide
CID 40664051
6-[(2-chlorophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 40663670
6-[(2-ethoxyphenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 40664186
N,N-diethyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyridine-3-sulfonamide
CID 40664198
N-(2-cyanophenyl)-3-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide
CID 24589582
6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 30028354
N-carbamoyl-2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide
CID 30028161
1-[2-[(4-cyanophenyl)methylsulfanyl]acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 55759920
4-cyano-N-ethyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 5016217
4-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 4301223
5-cyano-N,N-diethylpyridine-3-sulfonamide
CID 146048005
6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 46814882

Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide?
The IUPAC name of 6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide (CID 40663664) is 6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide?
The canonical SMILES for 6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(SCc2ccc(C#N)cc2)nc1.
What is the InChIKey of 6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide?
The InChIKey is IPQXBOGAEXVLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-3-20(4-2)24(21,22)16-9-10-17(19-12-16)23-13-15-7-5-14(11-18)6-8-15/h5-10,12H,3-4,13H2,1-2H3.
What are the key properties of 6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide?
6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide has a molecular weight of 361.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyanophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide is sourced from PubChem (CID 40663664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).