3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid

C12H17NO5S — CID 21062060

IUPAC3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid
SMILESCCCOc1cc(C(=O)O)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C12H17NO5S/c1-4-5-18-11-7-9(12(14)15)6-10(8-11)13(2)19(3,16)17/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyYSANHURNWYBQJP-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.57
Rot. Bonds6

About 3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid

3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid (PubChem CID 21062060) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid.

Molecular Properties

Compound Name3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid
PubChem CID21062060
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid
SMILESCCCOc1cc(C(=O)O)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C12H17NO5S/c1-4-5-18-11-7-9(12(14)15)6-10(8-11)13(2)19(3,16)17/h6-8H,4-5H2,1-3H3,(H,14,15)
InChIKeyYSANHURNWYBQJP-UHFFFAOYSA-N
XLogP1.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-propoxybenzoic acid
CID 91636267
3-[methyl(methylsulfonyl)amino]-5-prop-2-enylbenzoic acid
CID 69174423
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
(3,5-dipropoxyphenyl)-(4-propoxyphenyl)methanone
CID 135325812
2-ethoxy-6-propoxypyridine-4-carboxylic acid
CID 130427459
3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid
CID 90194466
sodium;3-[3-(4-methylsulfonylphenoxy)propoxy]-5-octadecoxybenzoic acid;hydroxide
CID 157084592
3-butoxy-5-(trifluoromethyl)benzoic acid
CID 118349151
3-(dimethylsulfamoylamino)-4-propoxybenzoic acid
CID 110504303
3-(methanesulfonamido)-4-propoxybenzoic acid
CID 110504278
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid?
The IUPAC name of 3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid (CID 21062060) is 3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid.
What is the SMILES notation for 3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid?
The canonical SMILES for 3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid is CCCOc1cc(C(=O)O)cc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of 3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid?
The InChIKey is YSANHURNWYBQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-4-5-18-11-7-9(12(14)15)6-10(8-11)13(2)19(3,16)17/h6-8H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid?
3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(methylsulfonyl)amino]-5-propoxybenzoic acid is sourced from PubChem (CID 21062060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).