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

C28H30ClNO6S — CID 144931416

IUPAC(2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2ccc(Cl)cc2O)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1ccccc1CN2S(C)(=O)=O
InChIInChI=1S/C28H30ClNO6S/c1-15-22(20-12-11-18(29)13-21(20)31)24(26(27(32)33)36-28(3,4)5)16(2)25-23(15)19-10-8-7-9-17(19)14-30(25)37(6,34)35/h7-13,26,31H,14H2,1-6H3,(H,32,33)/t26-/m0/s1
InChIKeyRXQHFTQWMHPPPS-SANMLTNESA-N
MW544.07 g/mol
LogP6.22
Rot. Bonds5

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

(2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 144931416) has the molecular formula C28H30ClNO6S and a molecular weight of 544.07 g/mol. Its IUPAC name is (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID144931416
Molecular FormulaC28H30ClNO6S
Molecular Weight544.07 g/mol
Exact Mass543.15
IUPAC Name(2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2ccc(Cl)cc2O)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1ccccc1CN2S(C)(=O)=O
InChIInChI=1S/C28H30ClNO6S/c1-15-22(20-12-11-18(29)13-21(20)31)24(26(27(32)33)36-28(3,4)5)16(2)25-23(15)19-10-8-7-9-17(19)14-30(25)37(6,34)35/h7-13,26,31H,14H2,1-6H3,(H,32,33)/t26-/m0/s1
InChIKeyRXQHFTQWMHPPPS-SANMLTNESA-N
XLogP6.22
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.07
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[10-fluoranyl-1,4-dimethyl-2-(4-methyl-2-oxidanyl-phenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
CID 118584076
(2S)-2-tert-butoxy-2-[1,4,10-trimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 77847596
(2S)-2-tert-butoxy-2-[1,4,7-trimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 77847680
(2S)-2-tert-butoxy-2-[1,4-dimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118563075
(2S)-2-tert-butoxy-2-[10-fluoro-2-(4-methoxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563141
(2S)-2-tert-butoxy-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563180
(2S)-2-tert-butoxy-2-[1,4,9-trimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118583898
(2S)-2-tert-butoxy-2-[1,4,8-trimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118583902
(2S)-2-tert-butoxy-2-[8-methoxy-1,4-dimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118583909
(2S)-2-tert-butoxy-2-[8-chloro-1,4-dimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118584006
(2S)-2-tert-butoxy-2-[10-chloro-1,4-dimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118584007
methyl (2S)-2-[2-(2-butoxy-4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118563176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 144931416) is (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2ccc(Cl)cc2O)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1ccccc1CN2S(C)(=O)=O.
What is the InChIKey of (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is RXQHFTQWMHPPPS-SANMLTNESA-N. The full InChI is InChI=1S/C28H30ClNO6S/c1-15-22(20-12-11-18(29)13-21(20)31)24(26(27(32)33)36-28(3,4)5)16(2)25-23(15)19-10-8-7-9-17(19)14-30(25)37(6,34)35/h7-13,26,31H,14H2,1-6H3,(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 544.07 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 144931416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).