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

C16H23NO6S — CID 136513692

IUPAC3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NS(=O)(=O)CC1CCCCO1
InChIInChI=1S/C16H23NO6S/c1-11(2)23-15-7-6-12(16(18)19)9-14(15)17-24(20,21)10-13-5-3-4-8-22-13/h6-7,9,11,13,17H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyBJNRMGOVYHSCPT-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.48
Rot. Bonds7

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

3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid (PubChem CID 136513692) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
PubChem CID136513692
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NS(=O)(=O)CC1CCCCO1
InChIInChI=1S/C16H23NO6S/c1-11(2)23-15-7-6-12(16(18)19)9-14(15)17-24(20,21)10-13-5-3-4-8-22-13/h6-7,9,11,13,17H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyBJNRMGOVYHSCPT-UHFFFAOYSA-N
XLogP2.48
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxolan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
CID 138044031
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
N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide
CID 122142969
3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196386
3-[[(2R)-2-(oxan-4-yl)propanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 129469789
2-(oxan-2-yl)-N-(2-propan-2-yloxyphenyl)acetamide
CID 110422651
4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid
CID 82836476
2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid
CID 136516784
N-(3-chloro-4-methoxyphenyl)-1-[(2R)-oxan-2-yl]methanesulfonamide
CID 95339490
2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 154766964

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid (CID 136513692) is 3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(C(=O)O)cc1NS(=O)(=O)CC1CCCCO1.
What is the InChIKey of 3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid?
The InChIKey is BJNRMGOVYHSCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-11(2)23-15-7-6-12(16(18)19)9-14(15)17-24(20,21)10-13-5-3-4-8-22-13/h6-7,9,11,13,17H,3-5,8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid?
3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid has a molecular weight of 357.43 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 136513692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).