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

C23H28ClN3O4S — CID 92887995

IUPAC5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccccc2Cl)ccc1N1CCC[C@H](CN2CCCC2)C1
InChIInChI=1S/C23H28ClN3O4S/c24-20-7-1-2-8-22(20)32(30,31)25-18-9-10-21(19(14-18)23(28)29)27-13-5-6-17(16-27)15-26-11-3-4-12-26/h1-2,7-10,14,17,25H,3-6,11-13,15-16H2,(H,28,29)/t17-/m1/s1
InChIKeyBHPISPXTEVWLMU-QGZVFWFLSA-N
MW478.01 g/mol
LogP4.15
Rot. Bonds7

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

5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 92887995) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
PubChem CID92887995
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC Name5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccccc2Cl)ccc1N1CCC[C@H](CN2CCCC2)C1
InChIInChI=1S/C23H28ClN3O4S/c24-20-7-1-2-8-22(20)32(30,31)25-18-9-10-21(19(14-18)23(28)29)27-13-5-6-17(16-27)15-26-11-3-4-12-26/h1-2,7-10,14,17,25H,3-6,11-13,15-16H2,(H,28,29)/t17-/m1/s1
InChIKeyBHPISPXTEVWLMU-QGZVFWFLSA-N
XLogP4.15
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 54.15
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

5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 46292305
2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 92888009
5-[(4-tert-butylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 50766893
5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887972
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887985
5-(ethylsulfonylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887970
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887999
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-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887967
5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055487
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-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 92887995) is 5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is O=C(O)c1cc(NS(=O)(=O)c2ccccc2Cl)ccc1N1CCC[C@H](CN2CCCC2)C1.
What is the InChIKey of 5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The InChIKey is BHPISPXTEVWLMU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c24-20-7-1-2-8-22(20)32(30,31)25-18-9-10-21(19(14-18)23(28)29)27-13-5-6-17(16-27)15-26-11-3-4-12-26/h1-2,7-10,14,17,25H,3-6,11-13,15-16H2,(H,28,29)/t17-/m1/s1.
What are the key properties of 5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 478.01 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 92887995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).