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

C25H33N3O4S — CID 50767031

IUPAC3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCCC3)CC2)c(C)c1
InChIInChI=1S/C25H33N3O4S/c1-18-6-9-24(19(2)16-18)33(31,32)26-22-17-20(25(29)30)7-8-23(22)28-14-10-21(11-15-28)27-12-4-3-5-13-27/h6-9,16-17,21,26H,3-5,10-15H2,1-2H3,(H,29,30)
InChIKeyLZPGTVGQIKDPBT-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.26
Rot. Bonds6

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

3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid (PubChem CID 50767031) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
PubChem CID50767031
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCCC3)CC2)c(C)c1
InChIInChI=1S/C25H33N3O4S/c1-18-6-9-24(19(2)16-18)33(31,32)26-22-17-20(25(29)30)7-8-23(22)28-14-10-21(11-15-28)27-12-4-3-5-13-27/h6-9,16-17,21,26H,3-5,10-15H2,1-2H3,(H,29,30)
InChIKeyLZPGTVGQIKDPBT-UHFFFAOYSA-N
XLogP4.26
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid (CID 50767031) is 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCCC3)CC2)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The InChIKey is LZPGTVGQIKDPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-18-6-9-24(19(2)16-18)33(31,32)26-22-17-20(25(29)30)7-8-23(22)28-14-10-21(11-15-28)27-12-4-3-5-13-27/h6-9,16-17,21,26H,3-5,10-15H2,1-2H3,(H,29,30).
What are the key properties of 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid has a molecular weight of 471.62 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 50767031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).