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

C27H37N3O4S — CID 50767190

IUPAC3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(CCN3CCCCC3)CC2)c1
InChIInChI=1S/C27H37N3O4S/c1-20-6-7-21(2)26(18-20)35(33,34)28-24-19-23(27(31)32)8-9-25(24)30-16-11-22(12-17-30)10-15-29-13-4-3-5-14-29/h6-9,18-19,22,28H,3-5,10-17H2,1-2H3,(H,31,32)
InChIKeyFMZXDMHHVQTTSP-UHFFFAOYSA-N
MW499.68 g/mol
LogP4.89
Rot. Bonds8

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

3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid (PubChem CID 50767190) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
PubChem CID50767190
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(CCN3CCCCC3)CC2)c1
InChIInChI=1S/C27H37N3O4S/c1-20-6-7-21(2)26(18-20)35(33,34)28-24-19-23(27(31)32)8-9-25(24)30-16-11-22(12-17-30)10-15-29-13-4-3-5-14-29/h6-9,18-19,22,28H,3-5,10-17H2,1-2H3,(H,31,32)
InChIKeyFMZXDMHHVQTTSP-UHFFFAOYSA-N
XLogP4.89
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(ethylsulfonylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 20931170
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767031
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766496
5-[(2-methylphenyl)sulfonylamino]-6-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53024994
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291737
3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767022
3-(pentanoylamino)-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 53053127
3-[(3,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766874
5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50766923
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054110
3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766822
3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292342

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid (CID 50767190) is 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid is Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(CCN3CCCCC3)CC2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
The InChIKey is FMZXDMHHVQTTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-20-6-7-21(2)26(18-20)35(33,34)28-24-19-23(27(31)32)8-9-25(24)30-16-11-22(12-17-30)10-15-29-13-4-3-5-14-29/h6-9,18-19,22,28H,3-5,10-17H2,1-2H3,(H,31,32).
What are the key properties of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid?
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid has a molecular weight of 499.68 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 50767190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).