4-[bis(2-methylsulfonylethyl)amino]benzoic acid

C13H19NO6S2 — CID 23168887

IUPAC4-[bis(2-methylsulfonylethyl)amino]benzoic acid
SMILESCS(=O)(=O)CCN(CCS(C)(=O)=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO6S2/c1-21(17,18)9-7-14(8-10-22(2,19)20)12-5-3-11(4-6-12)13(15)16/h3-6H,7-10H2,1-2H3,(H,15,16)
InChIKeyBMFOEITYBLAOMW-UHFFFAOYSA-N
MW349.43 g/mol
LogP0.28
Rot. Bonds8

About 4-[bis(2-methylsulfonylethyl)amino]benzoic acid

4-[bis(2-methylsulfonylethyl)amino]benzoic acid (PubChem CID 23168887) has the molecular formula C13H19NO6S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[bis(2-methylsulfonylethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[bis(2-methylsulfonylethyl)amino]benzoic acid
PubChem CID23168887
Molecular FormulaC13H19NO6S2
Molecular Weight349.43 g/mol
Exact Mass349.07
IUPAC Name4-[bis(2-methylsulfonylethyl)amino]benzoic acid
SMILESCS(=O)(=O)CCN(CCS(C)(=O)=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO6S2/c1-21(17,18)9-7-14(8-10-22(2,19)20)12-5-3-11(4-6-12)13(15)16/h3-6H,7-10H2,1-2H3,(H,15,16)
InChIKeyBMFOEITYBLAOMW-UHFFFAOYSA-N
XLogP0.28
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid
CID 134540937
4-[bis(4-hydroxypentyl)amino]benzoic acid
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4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid
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4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid
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4-[bis(ethylsulfonyl)amino]benzoic acid
CID 138334549
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 79850557
4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 60917284
4-[propyl(propylsulfonyl)amino]benzoic acid
CID 54347808
4-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206132
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid
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CID 78924767

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylsulfonylethyl)amino]benzoic acid?
The IUPAC name of 4-[bis(2-methylsulfonylethyl)amino]benzoic acid (CID 23168887) is 4-[bis(2-methylsulfonylethyl)amino]benzoic acid.
What is the SMILES notation for 4-[bis(2-methylsulfonylethyl)amino]benzoic acid?
The canonical SMILES for 4-[bis(2-methylsulfonylethyl)amino]benzoic acid is CS(=O)(=O)CCN(CCS(C)(=O)=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[bis(2-methylsulfonylethyl)amino]benzoic acid?
The InChIKey is BMFOEITYBLAOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S2/c1-21(17,18)9-7-14(8-10-22(2,19)20)12-5-3-11(4-6-12)13(15)16/h3-6H,7-10H2,1-2H3,(H,15,16).
What are the key properties of 4-[bis(2-methylsulfonylethyl)amino]benzoic acid?
4-[bis(2-methylsulfonylethyl)amino]benzoic acid has a molecular weight of 349.43 g/mol, XLogP of 0.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylsulfonylethyl)amino]benzoic acid is sourced from PubChem (CID 23168887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).