N-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide

C22H22Cl2N2O2S — CID 56572733

IUPACN-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide
SMILESN#CCCN(C(=O)c1cccc(CSc2cc(Cl)ccc2Cl)c1)C1CCOCC1
InChIInChI=1S/C22H22Cl2N2O2S/c23-18-5-6-20(24)21(14-18)29-15-16-3-1-4-17(13-16)22(27)26(10-2-9-25)19-7-11-28-12-8-19/h1,3-6,13-14,19H,2,7-8,10-12,15H2
InChIKeyAIWUWLLSUVAHCT-UHFFFAOYSA-N
MW449.40 g/mol
LogP5.82
Rot. Bonds7

About N-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide

N-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide (PubChem CID 56572733) has the molecular formula C22H22Cl2N2O2S and a molecular weight of 449.40 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide
PubChem CID56572733
Molecular FormulaC22H22Cl2N2O2S
Molecular Weight449.40 g/mol
Exact Mass448.08
IUPAC NameN-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide
SMILESN#CCCN(C(=O)c1cccc(CSc2cc(Cl)ccc2Cl)c1)C1CCOCC1
InChIInChI=1S/C22H22Cl2N2O2S/c23-18-5-6-20(24)21(14-18)29-15-16-3-1-4-17(13-16)22(27)26(10-2-9-25)19-7-11-28-12-8-19/h1,3-6,13-14,19H,2,7-8,10-12,15H2
InChIKeyAIWUWLLSUVAHCT-UHFFFAOYSA-N
XLogP5.82
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(2,5-Dichlorophenyl)sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 33236781
4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide
CID 58011575
3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
CID 9227136
1-[4-[3-[(2,5-Dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 29202188
Cyclopropyl-[4-[3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoyl]piperazin-1-yl]methanone
CID 32467502
1-[3-[(2,5-Dichlorophenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxamide
CID 33809639
3-[[[2-(2,5-Dichlorophenyl)sulfanylacetyl]amino]methyl]benzamide
CID 36311327
3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide
CID 39145894
3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 40013253
3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 40013255
3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 42895980
[3-[(2,5-Dichlorophenyl)sulfanylmethyl]phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 43057712

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide?
The IUPAC name of N-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide (CID 56572733) is N-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide is N#CCCN(C(=O)c1cccc(CSc2cc(Cl)ccc2Cl)c1)C1CCOCC1.
What is the InChIKey of N-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide?
The InChIKey is AIWUWLLSUVAHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2S/c23-18-5-6-20(24)21(14-18)29-15-16-3-1-4-17(13-16)22(27)26(10-2-9-25)19-7-11-28-12-8-19/h1,3-6,13-14,19H,2,7-8,10-12,15H2.
What are the key properties of N-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide?
N-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide has a molecular weight of 449.40 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 56572733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).