2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide

C32H32Cl2N6O3S — CID 142695836

IUPAC2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide
SMILESO=C(CC1c2ccccc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCCN1CCN(c2ccncn2)CC1
InChIInChI=1S/C32H32Cl2N6O3S/c33-27-11-10-23(20-28(27)34)44(42,43)40-29-9-4-3-7-25(29)24-6-1-2-8-26(24)30(40)21-32(41)36-13-5-15-38-16-18-39(19-17-38)31-12-14-35-22-37-31/h1-4,6-12,14,20,22,30H,5,13,15-19,21H2,(H,36,41)
InChIKeyGGMANUOJUOQVQZ-UHFFFAOYSA-N
MW651.62 g/mol
LogP5.42
Rot. Bonds9

About 2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide

2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide (PubChem CID 142695836) has the molecular formula C32H32Cl2N6O3S and a molecular weight of 651.62 g/mol. Its IUPAC name is 2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide
PubChem CID142695836
Molecular FormulaC32H32Cl2N6O3S
Molecular Weight651.62 g/mol
Exact Mass650.16
IUPAC Name2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide
SMILESO=C(CC1c2ccccc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCCN1CCN(c2ccncn2)CC1
InChIInChI=1S/C32H32Cl2N6O3S/c33-27-11-10-23(20-28(27)34)44(42,43)40-29-9-4-3-7-25(29)24-6-1-2-8-26(24)30(40)21-32(41)36-13-5-15-38-16-18-39(19-17-38)31-12-14-35-22-37-31/h1-4,6-12,14,20,22,30H,5,13,15-19,21H2,(H,36,41)
InChIKeyGGMANUOJUOQVQZ-UHFFFAOYSA-N
XLogP5.42
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.62
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetamide
CID 143492304
tert-butyl 4-[[[2-[[2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetyl]amino]acetyl]amino]methyl]piperidine-1-carboxylate
CID 67437272
N-[2-(4-cyanophenyl)ethyl]-2-[5-[(3,4-dichlorophenyl)methylsulfonyl]-6H-phenanthridin-6-yl]acetamide
CID 142786269
2-amino-N-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]acetamide
CID 119902706
N-[2-[4-(3-aminopropyl)phenyl]ethyl]-2-[1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 11180676
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
2-(2-chloro-4-phenylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 31413725
2-chloro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid
CID 4836430
N-benzyl-2-(4-pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 75391386
N-(3-piperazin-1-ylpropyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide;dihydrochloride
CID 119393580
2,5-dichloro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224466

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide (CID 142695836) is 2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide is O=C(CC1c2ccccc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCCN1CCN(c2ccncn2)CC1.
What is the InChIKey of 2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide?
The InChIKey is GGMANUOJUOQVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N6O3S/c33-27-11-10-23(20-28(27)34)44(42,43)40-29-9-4-3-7-25(29)24-6-1-2-8-26(24)30(40)21-32(41)36-13-5-15-38-16-18-39(19-17-38)31-12-14-35-22-37-31/h1-4,6-12,14,20,22,30H,5,13,15-19,21H2,(H,36,41).
What are the key properties of 2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide?
2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide has a molecular weight of 651.62 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]-N-[3-(4-pyrimidin-4-ylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 142695836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).