(2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H35NO5S — CID 118583935

IUPAC(2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(=O)(=O)C2CC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C31H35NO5S/c1-18-11-13-21(14-12-18)25-19(2)26-24-10-8-7-9-22(24)17-32(38(35,36)23-15-16-23)28(26)20(3)27(25)29(30(33)34)37-31(4,5)6/h7-14,23,29H,15-17H2,1-6H3,(H,33,34)/t29-/m0/s1
InChIKeyFGWUGXQGGPLGBX-LJAQVGFWSA-N
MW533.69 g/mol
LogP6.70
Rot. Bonds6

About (2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118583935) has the molecular formula C31H35NO5S and a molecular weight of 533.69 g/mol. Its IUPAC name is (2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118583935
Molecular FormulaC31H35NO5S
Molecular Weight533.69 g/mol
Exact Mass533.22
IUPAC Name(2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(=O)(=O)C2CC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C31H35NO5S/c1-18-11-13-21(14-12-18)25-19(2)26-24-10-8-7-9-22(24)17-32(38(35,36)23-15-16-23)28(26)20(3)27(25)29(30(33)34)37-31(4,5)6/h7-14,23,29H,15-17H2,1-6H3,(H,33,34)/t29-/m0/s1
InChIKeyFGWUGXQGGPLGBX-LJAQVGFWSA-N
XLogP6.70
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 144931652
(2S)-2-[7-fluoro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583942
(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583926
(2S)-2-[8-cyano-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563216
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563230
methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate
CID 118563083
(2S)-2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563116
(2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563180
(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563225
(2S)-2-[4-fluoro-7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[c][2,7]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583986
(2S)-2-[7-fluoro-8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583954
(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118584090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118583935) is (2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(=O)(=O)C2CC2)Cc2ccccc2-3)cc1.
What is the InChIKey of (2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FGWUGXQGGPLGBX-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35NO5S/c1-18-11-13-21(14-12-18)25-19(2)26-24-10-8-7-9-22(24)17-32(38(35,36)23-15-16-23)28(26)20(3)27(25)29(30(33)34)37-31(4,5)6/h7-14,23,29H,15-17H2,1-6H3,(H,33,34)/t29-/m0/s1.
What are the key properties of (2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 533.69 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118583935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).