5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid

C26H35N3O4S — CID 50766923

IUPAC5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
SMILESCc1cccc(S(=O)(=O)Nc2ccc(N3CCC(CCN4CCCCC4)CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C26H35N3O4S/c1-20-6-5-7-23(18-20)34(32,33)27-22-8-9-25(24(19-22)26(30)31)29-16-11-21(12-17-29)10-15-28-13-3-2-4-14-28/h5-9,18-19,21,27H,2-4,10-17H2,1H3,(H,30,31)
InChIKeyGEVFWTHAFOHLJG-UHFFFAOYSA-N
MW485.65 g/mol
LogP4.59
Rot. Bonds8

About 5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid

5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid (PubChem CID 50766923) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
PubChem CID50766923
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
SMILESCc1cccc(S(=O)(=O)Nc2ccc(N3CCC(CCN4CCCCC4)CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C26H35N3O4S/c1-20-6-5-7-23(18-20)34(32,33)27-22-8-9-25(24(19-22)26(30)31)29-16-11-21(12-17-29)10-15-28-13-3-2-4-14-28/h5-9,18-19,21,27H,2-4,10-17H2,1H3,(H,30,31)
InChIKeyGEVFWTHAFOHLJG-UHFFFAOYSA-N
XLogP4.59
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.59
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-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50806957
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 46291588
5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50766797
5-[(2-methylphenyl)sulfonylamino]-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055445
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50766785
5-[(4-methylphenyl)sulfonylamino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887972
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50767190
5-[(4-methoxybenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50806956
5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060882
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-methylbenzenesulfonamide
CID 7498808

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid (CID 50766923) is 5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid is Cc1cccc(S(=O)(=O)Nc2ccc(N3CCC(CCN4CCCCC4)CC3)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The InChIKey is GEVFWTHAFOHLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-20-6-5-7-23(18-20)34(32,33)27-22-8-9-25(24(19-22)26(30)31)29-16-11-21(12-17-29)10-15-28-13-3-2-4-14-28/h5-9,18-19,21,27H,2-4,10-17H2,1H3,(H,30,31).
What are the key properties of 5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid has a molecular weight of 485.65 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 50766923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).