4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid

C11H13NO6S — CID 42220628

IUPAC4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid
SMILESC[C@H](CS(=O)(=O)Nc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C11H13NO6S/c1-7(10(13)14)6-19(17,18)12-9-4-2-8(3-5-9)11(15)16/h2-5,7,12H,6H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1
InChIKeyXYONCUVJHOYVNJ-SSDOTTSWSA-N
MW287.29 g/mol
LogP0.85
Rot. Bonds6

About 4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid

4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid (PubChem CID 42220628) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid
PubChem CID42220628
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid
SMILESC[C@H](CS(=O)(=O)Nc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C11H13NO6S/c1-7(10(13)14)6-19(17,18)12-9-4-2-8(3-5-9)11(15)16/h2-5,7,12H,6H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1
InChIKeyXYONCUVJHOYVNJ-SSDOTTSWSA-N
XLogP0.85
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-Aminobenzoic Acid
CID 978
4-{[(Dimethylamino)sulfonyl]amino}benzoic acid
CID 653734
2-Methanesulfonamidobenzoic acid
CID 786039
4-(Methylsulfonamido)benzoic acid
CID 250653
4-Amino-3-methylbenzoic acid
CID 75598
4-Amino-3-fluorobenzoic acid
CID 9971
4-Amino-3-iodobenzoic Acid
CID 16461
2-(Propane-1-sulfonamido)benzoic acid
CID 16770253
4-(1,1-Dioxo-1,2-thiazolidin-2-yl)benzoic acid
CID 6625011
4-(1,1-Dioxo-1-Lambda-6,2-Thiazinan-2-Yl)Benzoic Acid
CID 845149
4-Benzenesulfonamidobenzoic acid
CID 506053
4-((N-Methylsulfamoyl)amino)benzoic acid
CID 114805288

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid (CID 42220628) is 4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid is C[C@H](CS(=O)(=O)Nc1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid?
The InChIKey is XYONCUVJHOYVNJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-7(10(13)14)6-19(17,18)12-9-4-2-8(3-5-9)11(15)16/h2-5,7,12H,6H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1.
What are the key properties of 4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid?
4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid has a molecular weight of 287.29 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 42220628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).