5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

C24H30FN3O4S — CID 92887999

IUPAC5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCC[C@H](CN3CCCC3)C2)c(C(=O)O)c1
InChIInChI=1S/C24H30FN3O4S/c1-17-6-7-19(25)13-23(17)33(31,32)26-20-8-9-22(21(14-20)24(29)30)28-12-4-5-18(16-28)15-27-10-2-3-11-27/h6-9,13-14,18,26H,2-5,10-12,15-16H2,1H3,(H,29,30)/t18-/m1/s1
InChIKeyOGFJKGLXBRCXDD-GOSISDBHSA-N
MW475.59 g/mol
LogP3.95
Rot. Bonds7

About 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 92887999) has the molecular formula C24H30FN3O4S and a molecular weight of 475.59 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
PubChem CID92887999
Molecular FormulaC24H30FN3O4S
Molecular Weight475.59 g/mol
Exact Mass475.19
IUPAC Name5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCC[C@H](CN3CCCC3)C2)c(C(=O)O)c1
InChIInChI=1S/C24H30FN3O4S/c1-17-6-7-19(25)13-23(17)33(31,32)26-20-8-9-22(21(14-20)24(29)30)28-12-4-5-18(16-28)15-27-10-2-3-11-27/h6-9,13-14,18,26H,2-5,10-12,15-16H2,1H3,(H,29,30)/t18-/m1/s1
InChIKeyOGFJKGLXBRCXDD-GOSISDBHSA-N
XLogP3.95
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 92888009
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024935
2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 46292221
5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887972
5-[(4-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 50766893
5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887995
5-(ethylsulfonylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887970
5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92866700
5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887974
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887985
5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887967
5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055497

Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 92887999) is 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCC[C@H](CN3CCCC3)C2)c(C(=O)O)c1.
What is the InChIKey of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The InChIKey is OGFJKGLXBRCXDD-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30FN3O4S/c1-17-6-7-19(25)13-23(17)33(31,32)26-20-8-9-22(21(14-20)24(29)30)28-12-4-5-18(16-28)15-27-10-2-3-11-27/h6-9,13-14,18,26H,2-5,10-12,15-16H2,1H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 475.59 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 92887999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).