(2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid

C29H29ClFNO5S — CID 118584073

IUPAC(2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid
SMILESCc1c(-c2ccc(Cl)cc2)c([C@H](OC2(C)CCC2)C(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O
InChIInChI=1S/C29H29ClFNO5S/c1-16-22(18-9-11-20(30)12-10-18)24(27(28(33)34)37-29(3)13-6-14-29)17(2)26-23(16)25-19(7-5-8-21(25)31)15-32(26)38(4,35)36/h5,7-12,27H,6,13-15H2,1-4H3,(H,33,34)/t27-/m0/s1
InChIKeyXWFBLKNNRDHWRK-MHZLTWQESA-N
MW558.07 g/mol
LogP6.79
Rot. Bonds6

About (2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid

(2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid (PubChem CID 118584073) has the molecular formula C29H29ClFNO5S and a molecular weight of 558.07 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid
PubChem CID118584073
Molecular FormulaC29H29ClFNO5S
Molecular Weight558.07 g/mol
Exact Mass557.14
IUPAC Name(2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid
SMILESCc1c(-c2ccc(Cl)cc2)c([C@H](OC2(C)CCC2)C(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O
InChIInChI=1S/C29H29ClFNO5S/c1-16-22(18-9-11-20(30)12-10-18)24(27(28(33)34)37-29(3)13-6-14-29)17(2)26-23(16)25-19(7-5-8-21(25)31)15-32(26)38(4,35)36/h5,7-12,27H,6,13-15H2,1-4H3,(H,33,34)/t27-/m0/s1
InChIKeyXWFBLKNNRDHWRK-MHZLTWQESA-N
XLogP6.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.07
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid (CID 118584073) is (2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid is Cc1c(-c2ccc(Cl)cc2)c([C@H](OC2(C)CCC2)C(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid?
The InChIKey is XWFBLKNNRDHWRK-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29ClFNO5S/c1-16-22(18-9-11-20(30)12-10-18)24(27(28(33)34)37-29(3)13-6-14-29)17(2)26-23(16)25-19(7-5-8-21(25)31)15-32(26)38(4,35)36/h5,7-12,27H,6,13-15H2,1-4H3,(H,33,34)/t27-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid?
(2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid has a molecular weight of 558.07 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-(1-methylcyclobutyl)oxyacetic acid is sourced from PubChem (CID 118584073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).