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

C26H35N3O4S — CID 92888009

IUPAC2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCC[C@H](CN4CCCC4)C3)c(C(=O)O)c2)cc1C
InChIInChI=1S/C26H35N3O4S/c1-18-13-20(3)25(14-19(18)2)34(32,33)27-22-8-9-24(23(15-22)26(30)31)29-12-6-7-21(17-29)16-28-10-4-5-11-28/h8-9,13-15,21,27H,4-7,10-12,16-17H2,1-3H3,(H,30,31)/t21-/m1/s1
InChIKeyVLBLDPWCEYJBHK-OAQYLSRUSA-N
MW485.65 g/mol
LogP4.42
Rot. Bonds7

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

2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid (PubChem CID 92888009) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
PubChem CID92888009
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCC[C@H](CN4CCCC4)C3)c(C(=O)O)c2)cc1C
InChIInChI=1S/C26H35N3O4S/c1-18-13-20(3)25(14-19(18)2)34(32,33)27-22-8-9-24(23(15-22)26(30)31)29-12-6-7-21(17-29)16-28-10-4-5-11-28/h8-9,13-15,21,27H,4-7,10-12,16-17H2,1-3H3,(H,30,31)/t21-/m1/s1
InChIKeyVLBLDPWCEYJBHK-OAQYLSRUSA-N
XLogP4.42
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.42
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-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887999
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-[(5-chlorothiophen-2-yl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 46292305
5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055487
2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766120

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid (CID 92888009) is 2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid is Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCC[C@H](CN4CCCC4)C3)c(C(=O)O)c2)cc1C.
What is the InChIKey of 2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
The InChIKey is VLBLDPWCEYJBHK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-18-13-20(3)25(14-19(18)2)34(32,33)27-22-8-9-24(23(15-22)26(30)31)29-12-6-7-21(17-29)16-28-10-4-5-11-28/h8-9,13-15,21,27H,4-7,10-12,16-17H2,1-3H3,(H,30,31)/t21-/m1/s1.
What are the key properties of 2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid has a molecular weight of 485.65 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 92888009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).