3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid

C18H21NO5S2 — CID 119257865

IUPAC3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CCCCCc2cccs2)cc(C(=O)O)c1
InChIInChI=1S/C18H21NO5S2/c1-26(23,24)16-11-13(18(21)22)10-14(12-16)19-17(20)8-4-2-3-6-15-7-5-9-25-15/h5,7,9-12H,2-4,6,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyYXJORUAWWBNUGX-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.59
Rot. Bonds9

About 3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid

3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid (PubChem CID 119257865) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid
PubChem CID119257865
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Name3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CCCCCc2cccs2)cc(C(=O)O)c1
InChIInChI=1S/C18H21NO5S2/c1-26(23,24)16-11-13(18(21)22)10-14(12-16)19-17(20)8-4-2-3-6-15-7-5-9-25-15/h5,7,9-12H,2-4,6,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyYXJORUAWWBNUGX-UHFFFAOYSA-N
XLogP3.59
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid
CID 119257758
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
CID 119257683
N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 55961656
3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840
3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid
CID 119257689
3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257879
N-(3-benzoylphenyl)-4-thiophen-2-ylbutanamide
CID 47092796
3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257783
2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid
CID 120697578
3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid
CID 119257900
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257644

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid?
The IUPAC name of 3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid (CID 119257865) is 3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid.
What is the SMILES notation for 3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid?
The canonical SMILES for 3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid is CS(=O)(=O)c1cc(NC(=O)CCCCCc2cccs2)cc(C(=O)O)c1.
What is the InChIKey of 3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid?
The InChIKey is YXJORUAWWBNUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-26(23,24)16-11-13(18(21)22)10-14(12-16)19-17(20)8-4-2-3-6-15-7-5-9-25-15/h5,7,9-12H,2-4,6,8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid?
3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid is sourced from PubChem (CID 119257865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).