3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid

C21H26N2O4S — CID 50766822

IUPAC3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
SMILESCc1cc(C)cc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(C)CC2)c1
InChIInChI=1S/C21H26N2O4S/c1-14-6-8-23(9-7-14)20-5-4-17(21(24)25)13-19(20)22-28(26,27)18-11-15(2)10-16(3)12-18/h4-5,10-14,22H,6-9H2,1-3H3,(H,24,25)
InChIKeyVRXOLZTZYXWDRM-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.04
Rot. Bonds5

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

3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid (PubChem CID 50766822) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
PubChem CID50766822
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
SMILESCc1cc(C)cc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(C)CC2)c1
InChIInChI=1S/C21H26N2O4S/c1-14-6-8-23(9-7-14)20-5-4-17(21(24)25)13-19(20)22-28(26,27)18-11-15(2)10-16(3)12-18/h4-5,10-14,22H,6-9H2,1-3H3,(H,24,25)
InChIKeyVRXOLZTZYXWDRM-UHFFFAOYSA-N
XLogP4.04
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292342
3-[(3,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766874
4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 50766889
3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292347
3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767022
3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055949
4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058991
3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146074114
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767031
3-[(3,4-dichlorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292378
4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291824
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50767190

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid (CID 50766822) is 3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid is Cc1cc(C)cc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(C)CC2)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid?
The InChIKey is VRXOLZTZYXWDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-14-6-8-23(9-7-14)20-5-4-17(21(24)25)13-19(20)22-28(26,27)18-11-15(2)10-16(3)12-18/h4-5,10-14,22H,6-9H2,1-3H3,(H,24,25).
What are the key properties of 3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid?
3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid has a molecular weight of 402.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 50766822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).