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

C33H30Cl2N4O4S — CID 23627521

IUPAC2-[5-(3,4-dichlorophenyl)sulfonyl-10-methoxy-6H-phenanthridin-6-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide
SMILESCOc1cccc2c1-c1ccccc1N(S(=O)(=O)c1ccc(Cl)c(Cl)c1)C2CC(=O)NCCc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C33H30Cl2N4O4S/c1-43-30-8-4-6-25-29(20-31(40)36-16-15-21-9-11-22(12-10-21)33-37-17-18-38-33)39(28-7-3-2-5-24(28)32(25)30)44(41,42)23-13-14-26(34)27(35)19-23/h2-14,19,29H,15-18,20H2,1H3,(H,36,40)(H,37,38)
InChIKeyXPZQCKNZYVHICG-UHFFFAOYSA-N
MW649.60 g/mol
LogP6.02
Rot. Bonds9

About 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

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 (PubChem CID 23627521) has the molecular formula C33H30Cl2N4O4S and a molecular weight of 649.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-(3,4-dichlorophenyl)sulfonyl-10-methoxy-6H-phenanthridin-6-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide
PubChem CID23627521
Molecular FormulaC33H30Cl2N4O4S
Molecular Weight649.60 g/mol
Exact Mass648.14
IUPAC Name2-[5-(3,4-dichlorophenyl)sulfonyl-10-methoxy-6H-phenanthridin-6-yl]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]acetamide
SMILESCOc1cccc2c1-c1ccccc1N(S(=O)(=O)c1ccc(Cl)c(Cl)c1)C2CC(=O)NCCc1ccc(C2=NCCN2)cc1
InChIInChI=1S/C33H30Cl2N4O4S/c1-43-30-8-4-6-25-29(20-31(40)36-16-15-21-9-11-22(12-10-21)33-37-17-18-38-33)39(28-7-3-2-5-24(28)32(25)30)44(41,42)23-13-14-26(34)27(35)19-23/h2-14,19,29H,15-18,20H2,1H3,(H,36,40)(H,37,38)
InChIKeyXPZQCKNZYVHICG-UHFFFAOYSA-N
XLogP6.02
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.60
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c1-c1ccccc1N(S(=O)(=O)c1ccc(Cl)c(Cl)c1)C2CC(=O)NCCc1ccc(C2=NCCN2)cc1.
What is the InChIKey of 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?
The InChIKey is XPZQCKNZYVHICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2N4O4S/c1-43-30-8-4-6-25-29(20-31(40)36-16-15-21-9-11-22(12-10-21)33-37-17-18-38-33)39(28-7-3-2-5-24(28)32(25)30)44(41,42)23-13-14-26(34)27(35)19-23/h2-14,19,29H,15-18,20H2,1H3,(H,36,40)(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 649.60 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23627521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).