4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid

C23H30N2O4S — CID 50766889

IUPAC4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(C)CC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-16(2)14-18-4-7-20(8-5-18)30(28,29)24-21-15-19(23(26)27)6-9-22(21)25-12-10-17(3)11-13-25/h4-9,15-17,24H,10-14H2,1-3H3,(H,26,27)
InChIKeyMPVBCXPLUZAYEM-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.62
Rot. Bonds7

About 4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid

4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 50766889) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
PubChem CID50766889
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(C)CC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-16(2)14-18-4-7-20(8-5-18)30(28,29)24-21-15-19(23(26)27)6-9-22(21)25-12-10-17(3)11-13-25/h4-9,15-17,24H,10-14H2,1-3H3,(H,26,27)
InChIKeyMPVBCXPLUZAYEM-UHFFFAOYSA-N
XLogP4.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767042
4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46291741
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
3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766822
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054175
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059425
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-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid
CID 46291772
4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058991
3-(benzenesulfonamido)-4-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146056057

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid (CID 50766889) is 4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid is CC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(C)CC2)cc1.
What is the InChIKey of 4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is MPVBCXPLUZAYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-16(2)14-18-4-7-20(8-5-18)30(28,29)24-21-15-19(23(26)27)6-9-22(21)25-12-10-17(3)11-13-25/h4-9,15-17,24H,10-14H2,1-3H3,(H,26,27).
What are the key properties of 4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 430.57 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 50766889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).