3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid

C19H21NO5S — CID 67362369

IUPAC3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(Oc2ccc(S(=O)(=O)C3CC3)nc2)cc(C(=O)O)c1
InChIInChI=1S/C19H21NO5S/c1-12(2)7-13-8-14(19(21)22)10-16(9-13)25-15-3-6-18(20-11-15)26(23,24)17-4-5-17/h3,6,8-12,17H,4-5,7H2,1-2H3,(H,21,22)
InChIKeyXGYLGIBJHZKXIF-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.71
Rot. Bonds7

About 3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid

3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid (PubChem CID 67362369) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid
PubChem CID67362369
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(Oc2ccc(S(=O)(=O)C3CC3)nc2)cc(C(=O)O)c1
InChIInChI=1S/C19H21NO5S/c1-12(2)7-13-8-14(19(21)22)10-16(9-13)25-15-3-6-18(20-11-15)26(23,24)17-4-5-17/h3,6,8-12,17H,4-5,7H2,1-2H3,(H,21,22)
InChIKeyXGYLGIBJHZKXIF-UHFFFAOYSA-N
XLogP3.71
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-chloro-2-[[3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 53354672
3-(cyclohexylmethoxy)-5-(2-methylpropyl)benzoic acid
CID 70956998
3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid
CID 163632565
methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 59475115
3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid
CID 66970051
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
1-[(4-cyclopropylsulfonylphenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
CID 67487541
CID 173009795
CID 173009795
6-[[2-(4-cyclopropylsulfonylphenoxy)-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 67765314
3-[(6-methylsulfonyl-3-pyridinyl)oxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 118454102
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
CID 143391741
3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 58180402

Frequently Asked Questions

What is the IUPAC name of 3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid?
The IUPAC name of 3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid (CID 67362369) is 3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid?
The canonical SMILES for 3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid is CC(C)Cc1cc(Oc2ccc(S(=O)(=O)C3CC3)nc2)cc(C(=O)O)c1.
What is the InChIKey of 3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid?
The InChIKey is XGYLGIBJHZKXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-12(2)7-13-8-14(19(21)22)10-16(9-13)25-15-3-6-18(20-11-15)26(23,24)17-4-5-17/h3,6,8-12,17H,4-5,7H2,1-2H3,(H,21,22).
What are the key properties of 3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid?
3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 67362369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).