3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid

C15H21NO6S — CID 138044031

IUPAC3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NS(=O)(=O)CC1CCCO1
InChIInChI=1S/C15H21NO6S/c1-10(2)22-14-6-5-11(15(17)18)8-13(14)16-23(19,20)9-12-4-3-7-21-12/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeySOOZKOVCHLMOOY-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.09
Rot. Bonds7

About 3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid

3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid (PubChem CID 138044031) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
PubChem CID138044031
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NS(=O)(=O)CC1CCCO1
InChIInChI=1S/C15H21NO6S/c1-10(2)22-14-6-5-11(15(17)18)8-13(14)16-23(19,20)9-12-4-3-7-21-12/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeySOOZKOVCHLMOOY-UHFFFAOYSA-N
XLogP2.09
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
CID 136513692
4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 63246612
3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196435
3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196569
4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid
CID 82836476
N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide
CID 122142969
2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 154766964
3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196386
N-(2-hydroxy-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63247039
3-[[(2R)-2-(oxan-4-yl)propanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 129469789
methyl 3-(oxolan-2-ylmethylsulfonylamino)thiophene-2-carboxylate
CID 55174697
N-(5-cyano-2-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246993

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid (CID 138044031) is 3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(C(=O)O)cc1NS(=O)(=O)CC1CCCO1.
What is the InChIKey of 3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid?
The InChIKey is SOOZKOVCHLMOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-10(2)22-14-6-5-11(15(17)18)8-13(14)16-23(19,20)9-12-4-3-7-21-12/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3,(H,17,18).
What are the key properties of 3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid?
3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid has a molecular weight of 343.40 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 138044031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).