2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H33ClFNO5S — CID 90380425

IUPAC2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(Cl)c(F)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
InChIInChI=1S/C29H33ClFNO5S/c1-15-9-10-19(13-16(15)2)24-17(3)23(20-11-12-21(30)22(31)14-20)25(18(4)26(24)32-38(8,35)36)27(28(33)34)37-29(5,6)7/h9-14,27,32H,1-8H3,(H,33,34)
InChIKeyBPCGEPOYWRVLLY-UHFFFAOYSA-N
MW562.10 g/mol
LogP7.36
Rot. Bonds7

About 2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380425) has the molecular formula C29H33ClFNO5S and a molecular weight of 562.10 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380425
Molecular FormulaC29H33ClFNO5S
Molecular Weight562.10 g/mol
Exact Mass561.18
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(Cl)c(F)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C
InChIInChI=1S/C29H33ClFNO5S/c1-15-9-10-19(13-16(15)2)24-17(3)23(20-11-12-21(30)22(31)14-20)25(18(4)26(24)32-38(8,35)36)27(28(33)34)37-29(5,6)7/h9-14,27,32H,1-8H3,(H,33,34)
InChIKeyBPCGEPOYWRVLLY-UHFFFAOYSA-N
XLogP7.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.10
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-Amino-2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-phenyl]-2-tert-butoxy-acetic acid
CID 86575485
2-[2,4-Bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethyl-phenyl]-2-tert-butoxy-acetic acid
CID 86575487
2-[5-(Cyclopropylsulfonylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380279
2-[5-(Benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380289
2-[2-(4-Chlorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380386
2-[4-(3,4-Dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380419
(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-[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
2-[4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71575830
2-[2-(4-Chloro-6-fluoro-6-iodocyclohexa-1,3-dien-1-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377360
2-[4-(4-chloro-3-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380405

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380425) is 2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc(Cl)c(F)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)cc1C.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BPCGEPOYWRVLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFNO5S/c1-15-9-10-19(13-16(15)2)24-17(3)23(20-11-12-21(30)22(31)14-20)25(18(4)26(24)32-38(8,35)36)27(28(33)34)37-29(5,6)7/h9-14,27,32H,1-8H3,(H,33,34).
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 562.10 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).