5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

C25H31N3O5S — CID 92866700

IUPAC5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCC[C@H](CN4CCCC4)C3)c(C(=O)O)c2)cc1
InChIInChI=1S/C25H31N3O5S/c1-18(29)20-6-9-22(10-7-20)34(32,33)26-21-8-11-24(23(15-21)25(30)31)28-14-4-5-19(17-28)16-27-12-2-3-13-27/h6-11,15,19,26H,2-5,12-14,16-17H2,1H3,(H,30,31)/t19-/m1/s1
InChIKeyRCBZCFZSXWXUAS-LJQANCHMSA-N
MW485.61 g/mol
LogP3.70
Rot. Bonds8

About 5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 92866700) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
PubChem CID92866700
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCC[C@H](CN4CCCC4)C3)c(C(=O)O)c2)cc1
InChIInChI=1S/C25H31N3O5S/c1-18(29)20-6-9-22(10-7-20)34(32,33)26-21-8-11-24(23(15-21)25(30)31)28-14-4-5-19(17-28)16-27-12-2-3-13-27/h6-11,15,19,26H,2-5,12-14,16-17H2,1H3,(H,30,31)/t19-/m1/s1
InChIKeyRCBZCFZSXWXUAS-LJQANCHMSA-N
XLogP3.70
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(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-(ethylsulfonylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887970
5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055497
2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 92888009
5-(dimethylsulfamoylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887974
5-[(4-ethoxyphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055509
5-[(2-chlorophenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887995
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887999
5-[(5-chlorothiophen-2-yl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 46292305

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 92866700) is 5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is CC(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCC[C@H](CN4CCCC4)C3)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The InChIKey is RCBZCFZSXWXUAS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-18(29)20-6-9-22(10-7-20)34(32,33)26-21-8-11-24(23(15-21)25(30)31)28-14-4-5-19(17-28)16-27-12-2-3-13-27/h6-11,15,19,26H,2-5,12-14,16-17H2,1H3,(H,30,31)/t19-/m1/s1.
What are the key properties of 5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 485.61 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 92866700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).