4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid

C13H18N2O4S — CID 129466996

IUPAC4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid
SMILESC[C@@H]1CCN(S(=O)(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C13H18N2O4S/c1-10-6-7-15(9-10)20(18,19)14-8-11-2-4-12(5-3-11)13(16)17/h2-5,10,14H,6-9H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyFZPMDCAIZNQGSO-SNVBAGLBSA-N
MW298.36 g/mol
LogP1.06
Rot. Bonds5

About 4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid

4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid (PubChem CID 129466996) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid
PubChem CID129466996
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid
SMILESC[C@@H]1CCN(S(=O)(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C13H18N2O4S/c1-10-6-7-15(9-10)20(18,19)14-8-11-2-4-12(5-3-11)13(16)17/h2-5,10,14H,6-9H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyFZPMDCAIZNQGSO-SNVBAGLBSA-N
XLogP1.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3-methylpiperidin-1-yl)sulfonylamino]methyl]pyridine-2-carboxylic acid
CID 81092682
4-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 28784299
N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine
CID 61227035
4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
CID 90488105
4-methyl-N-(1H-pyrrol-3-ylmethyl)piperidine-1-sulfonamide
CID 106386114
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
(2R)-2-[(3-methylpyrrolidin-1-yl)sulfonylamino]-2-phenylacetic acid
CID 122069433
N-(1H-indol-5-ylmethyl)-4-methylpiperidine-1-sulfonamide
CID 169029487
3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid
CID 61226806
4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 61224659

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid (CID 129466996) is 4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid is C[C@@H]1CCN(S(=O)(=O)NCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid?
The InChIKey is FZPMDCAIZNQGSO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-6-7-15(9-10)20(18,19)14-8-11-2-4-12(5-3-11)13(16)17/h2-5,10,14H,6-9H2,1H3,(H,16,17)/t10-/m1/s1.
What are the key properties of 4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid?
4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 129466996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).