2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H41NO5S — CID 90380289

IUPAC2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C36H41NO5S/c1-21-15-17-27(19-23(21)3)30-25(5)31(28-18-16-22(2)24(4)20-28)33(37-43(40,41)29-13-11-10-12-14-29)26(6)32(30)34(35(38)39)42-36(7,8)9/h10-20,34,37H,1-9H3,(H,38,39)
InChIKeyLLYWHUBOHJFYFI-UHFFFAOYSA-N
MW599.79 g/mol
LogP8.61
Rot. Bonds8

About 2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380289) has the molecular formula C36H41NO5S and a molecular weight of 599.79 g/mol. Its IUPAC name is 2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380289
Molecular FormulaC36H41NO5S
Molecular Weight599.79 g/mol
Exact Mass599.27
IUPAC Name2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C36H41NO5S/c1-21-15-17-27(19-23(21)3)30-25(5)31(28-18-16-22(2)24(4)20-28)33(37-43(40,41)29-13-11-10-12-14-29)26(6)32(30)34(35(38)39)42-36(7,8)9/h10-20,34,37H,1-9H3,(H,38,39)
InChIKeyLLYWHUBOHJFYFI-UHFFFAOYSA-N
XLogP8.61
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.79
LogP ≤ 58.61
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-[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
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
(2S)-2-tert-butoxy-2-[6,7,10-trimethyl-5,5-dioxo-9-(p-tolyl)benzo[c][2,1]benzothiazin-8-yl]acetic acid
CID 118562985
(2S)-2-[3-[benzyl(methylsulfonyl)amino]-2,5-dimethyl-6-(p-tolyl)phenyl]-2-tert-butoxy-acetic acid
CID 168271829
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-[2-(4-Chloro-2-fluorophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380424
2-[5-(Cyclohexylmethylsulfonylamino)-2-(4-fluorophenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380440
(2S)-2-[9-fluoro-1,4-dimethyl-2-(4-methylphenyl)-6,6-dioxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563060

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380289) is 2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NS(=O)(=O)c2ccccc2)cc1C.
What is the InChIKey of 2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LLYWHUBOHJFYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO5S/c1-21-15-17-27(19-23(21)3)30-25(5)31(28-18-16-22(2)24(4)20-28)33(37-43(40,41)29-13-11-10-12-14-29)26(6)32(30)34(35(38)39)42-36(7,8)9/h10-20,34,37H,1-9H3,(H,38,39).
What are the key properties of 2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 599.79 g/mol, XLogP of 8.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzenesulfonamido)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).