N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

C24H29N3O3S2 — CID 46653351

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)NCCSCc3ccccc3C#N)c2)C1
InChIInChI=1S/C24H29N3O3S2/c1-18-12-19(2)16-27(15-18)32(29,30)23-9-5-8-20(13-23)24(28)26-10-11-31-17-22-7-4-3-6-21(22)14-25/h3-9,13,18-19H,10-12,15-17H2,1-2H3,(H,26,28)
InChIKeyBHBSYRZZJVWBQX-UHFFFAOYSA-N
MW471.65 g/mol
LogP3.89
Rot. Bonds8

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 46653351) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
PubChem CID46653351
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)NCCSCc3ccccc3C#N)c2)C1
InChIInChI=1S/C24H29N3O3S2/c1-18-12-19(2)16-27(15-18)32(29,30)23-9-5-8-20(13-23)24(28)26-10-11-31-17-22-7-4-3-6-21(22)14-25/h3-9,13,18-19H,10-12,15-17H2,1-2H3,(H,26,28)
InChIKeyBHBSYRZZJVWBQX-UHFFFAOYSA-N
XLogP3.89
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 53.89
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]-3-(diethylsulfamoyl)benzamide
CID 24548866
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 55381533
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46819881
N-[3-(dimethylamino)propyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 78781185
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 55629229
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407954
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(2-methylpropoxy)ethyl]benzamide
CID 60533218
N-(4-cyanophenyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46797436
N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808
N-(3-butoxypropyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46799032
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 47113018
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(methylamino)propyl]benzamide
CID 120829858

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (CID 46653351) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)NCCSCc3ccccc3C#N)c2)C1.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is BHBSYRZZJVWBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-18-12-19(2)16-27(15-18)32(29,30)23-9-5-8-20(13-23)24(28)26-10-11-31-17-22-7-4-3-6-21(22)14-25/h3-9,13,18-19H,10-12,15-17H2,1-2H3,(H,26,28).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 471.65 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 46653351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).