N-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide

C31H25Cl2N3O3S — CID 142786269

IUPACN-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide
SMILESN#Cc1ccc(CCNC(=O)CC2c3ccccc3-c3ccccc3N2S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C31H25Cl2N3O3S/c32-27-14-13-23(17-28(27)33)20-40(38,39)36-29-8-4-3-6-25(29)24-5-1-2-7-26(24)30(36)18-31(37)35-16-15-21-9-11-22(19-34)12-10-21/h1-14,17,30H,15-16,18,20H2,(H,35,37)
InChIKeyFXUIBKWBOAUZKG-UHFFFAOYSA-N
MW590.53 g/mol
LogP6.67
Rot. Bonds8

About N-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide

N-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide (PubChem CID 142786269) has the molecular formula C31H25Cl2N3O3S and a molecular weight of 590.53 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide
PubChem CID142786269
Molecular FormulaC31H25Cl2N3O3S
Molecular Weight590.53 g/mol
Exact Mass589.10
IUPAC NameN-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide
SMILESN#Cc1ccc(CCNC(=O)CC2c3ccccc3-c3ccccc3N2S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C31H25Cl2N3O3S/c32-27-14-13-23(17-28(27)33)20-40(38,39)36-29-8-4-3-6-25(29)24-5-1-2-7-26(24)30(36)18-31(37)35-16-15-21-9-11-22(19-34)12-10-21/h1-14,17,30H,15-16,18,20H2,(H,35,37)
InChIKeyFXUIBKWBOAUZKG-UHFFFAOYSA-N
XLogP6.67
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-10-methoxy-6H-phenanthridin-6-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide
CID 142786237
2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide
CID 69038122
N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 11284009
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetamide;hydrochloride
CID 23627457
N-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 11180676
2-[5-(3,4-dichlorophenyl)sulfonyl-10-methoxy-6H-phenanthridin-6-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide
CID 23627521
2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide
CID 142695836
2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 51168797
3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid
CID 19926322
4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoic acid
CID 10022111
2-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4784267
2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide?
The IUPAC name of N-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide (CID 142786269) is N-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide.
What is the SMILES notation for N-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide?
The canonical SMILES for N-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide is N#Cc1ccc(CCNC(=O)CC2c3ccccc3-c3ccccc3N2S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide?
The InChIKey is FXUIBKWBOAUZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2N3O3S/c32-27-14-13-23(17-28(27)33)20-40(38,39)36-29-8-4-3-6-25(29)24-5-1-2-7-26(24)30(36)18-31(37)35-16-15-21-9-11-22(19-34)12-10-21/h1-14,17,30H,15-16,18,20H2,(H,35,37).
What are the key properties of N-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide?
N-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide has a molecular weight of 590.53 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide is sourced from PubChem (CID 142786269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).