3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid

C19H21FN2O4S — CID 92866738

IUPAC3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid
SMILESC[C@H]1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C19H21FN2O4S/c1-13-4-3-9-22(12-13)18-8-7-14(19(23)24)10-17(18)21-27(25,26)16-6-2-5-15(20)11-16/h2,5-8,10-11,13,21H,3-4,9,12H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyNIYIXBDVZXRYNW-ZDUSSCGKSA-N
MW392.45 g/mol
LogP3.56
Rot. Bonds5

About 3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid

3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid (PubChem CID 92866738) has the molecular formula C19H21FN2O4S and a molecular weight of 392.45 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid
PubChem CID92866738
Molecular FormulaC19H21FN2O4S
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Name3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid
SMILESC[C@H]1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C19H21FN2O4S/c1-13-4-3-9-22(12-13)18-8-7-14(19(23)24)10-17(18)21-27(25,26)16-6-2-5-15(20)11-16/h2,5-8,10-11,13,21H,3-4,9,12H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyNIYIXBDVZXRYNW-ZDUSSCGKSA-N
XLogP3.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292372
3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055949
3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888085
3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292378
3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291743
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767050
3-[(2-chlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292374
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 46291786
3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292370
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054116
4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 92888041
3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 63190334

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid?
The IUPAC name of 3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid (CID 92866738) is 3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid is C[C@H]1CCCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of 3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid?
The InChIKey is NIYIXBDVZXRYNW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21FN2O4S/c1-13-4-3-9-22(12-13)18-8-7-14(19(23)24)10-17(18)21-27(25,26)16-6-2-5-15(20)11-16/h2,5-8,10-11,13,21H,3-4,9,12H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of 3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid?
3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid has a molecular weight of 392.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)sulfonylamino]-4-[(3S)-3-methylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 92866738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).