2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid

C44H34Cl4N2O10S2 — CID 87401876

IUPAC2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid
SMILESCOc1cc(OC)c2c(c1)C(C(C(=O)O)C1c3cc(OC)cc(OC)c3-c3ccccc3N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N(S(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1-2
InChIInChI=1S/C44H34Cl4N2O10S2/c1-57-23-17-29-39(37(19-23)59-3)27-9-5-7-11-35(27)49(61(53,54)25-13-15-31(45)33(47)21-25)42(29)41(44(51)52)43-30-18-24(58-2)20-38(60-4)40(30)28-10-6-8-12-36(28)50(43)62(55,56)26-14-16-32(46)34(48)22-26/h5-22,41-43H,1-4H3,(H,51,52)
InChIKeyPFZMXOJCTUJZMY-UHFFFAOYSA-N
MW956.71 g/mol
LogP10.57
Rot. Bonds11

About 2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid

2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid (PubChem CID 87401876) has the molecular formula C44H34Cl4N2O10S2 and a molecular weight of 956.71 g/mol. Its IUPAC name is 2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid.

Molecular Properties

Compound Name2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid
PubChem CID87401876
Molecular FormulaC44H34Cl4N2O10S2
Molecular Weight956.71 g/mol
Exact Mass954.04
IUPAC Name2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid
SMILESCOc1cc(OC)c2c(c1)C(C(C(=O)O)C1c3cc(OC)cc(OC)c3-c3ccccc3N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N(S(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1-2
InChIInChI=1S/C44H34Cl4N2O10S2/c1-57-23-17-29-39(37(19-23)59-3)27-9-5-7-11-35(27)49(61(53,54)25-13-15-31(45)33(47)21-25)42(29)41(44(51)52)43-30-18-24(58-2)20-38(60-4)40(30)28-10-6-8-12-36(28)50(43)62(55,56)26-14-16-32(46)34(48)22-26/h5-22,41-43H,1-4H3,(H,51,52)
InChIKeyPFZMXOJCTUJZMY-UHFFFAOYSA-N
XLogP10.57
TPSA148.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.71
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-(3,4-dichlorophenyl)sulfonyl-6H-phenanthridin-6-yl]acetamide
CID 143492304
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
methyl 1-(3,4-dichlorophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 66755963
(6R)-5-(4-methoxyphenyl)sulfonyl-6-phenyl-6H-phenanthridine
CID 69354601
(6S)-6-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)sulfonyl-6H-phenanthridine
CID 20782184
3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid
CID 70891855
(2S,3S)-1-(benzenesulfonyl)-6-methoxy-2-(4-methoxyphenyl)-3-methyl-2,3-dihydroindol-5-ol
CID 10670062
[1-(3,4-dichlorophenyl)sulfonyl-4-methyl-3-oxo-2H-quinoxalin-2-yl] propanoate
CID 91366680
1-(2-chlorophenyl)-5-(2-methoxyphenyl)pyrazole-3-carboxylic acid
CID 82220353
2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 52921013
8-fluoro-5-(3-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine
CID 22482265
1-(3-chloro-4-methoxyphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 110604097

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid?
The IUPAC name of 2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid (CID 87401876) is 2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid.
What is the SMILES notation for 2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid?
The canonical SMILES for 2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid is COc1cc(OC)c2c(c1)C(C(C(=O)O)C1c3cc(OC)cc(OC)c3-c3ccccc3N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N(S(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1-2.
What is the InChIKey of 2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid?
The InChIKey is PFZMXOJCTUJZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34Cl4N2O10S2/c1-57-23-17-29-39(37(19-23)59-3)27-9-5-7-11-35(27)49(61(53,54)25-13-15-31(45)33(47)21-25)42(29)41(44(51)52)43-30-18-24(58-2)20-38(60-4)40(30)28-10-6-8-12-36(28)50(43)62(55,56)26-14-16-32(46)34(48)22-26/h5-22,41-43H,1-4H3,(H,51,52).
What are the key properties of 2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid?
2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid has a molecular weight of 956.71 g/mol, XLogP of 10.57, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[5-(3,4-dichlorophenyl)sulfonyl-8,10-dimethoxy-6H-phenanthridin-6-yl]acetic acid is sourced from PubChem (CID 87401876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).