4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid

C22H23F2N3O5S — CID 126740556

IUPAC4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3c(NC4CCN(C(=O)O)CC4)cccc32)cc1
InChIInChI=1S/C22H23F2N3O5S/c1-32-15-5-7-16(8-6-15)33(30,31)27-13-17(21(23)24)20-18(3-2-4-19(20)27)25-14-9-11-26(12-10-14)22(28)29/h2-8,13-14,21,25H,9-12H2,1H3,(H,28,29)
InChIKeyFAUBEFZGXMQGME-UHFFFAOYSA-N
MW479.51 g/mol
LogP4.38
Rot. Bonds6

About 4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid

4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 126740556) has the molecular formula C22H23F2N3O5S and a molecular weight of 479.51 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID126740556
Molecular FormulaC22H23F2N3O5S
Molecular Weight479.51 g/mol
Exact Mass479.13
IUPAC Name4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3c(NC4CCN(C(=O)O)CC4)cccc32)cc1
InChIInChI=1S/C22H23F2N3O5S/c1-32-15-5-7-16(8-6-15)33(30,31)27-13-17(21(23)24)20-18(3-2-4-19(20)27)25-14-9-11-26(12-10-14)22(28)29/h2-8,13-14,21,25H,9-12H2,1H3,(H,28,29)
InChIKeyFAUBEFZGXMQGME-UHFFFAOYSA-N
XLogP4.38
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylic acid
CID 126740569
3-(difluoromethyl)-1-(4-fluorophenyl)sulfonyl-N-piperidin-4-ylindol-4-amine
CID 118654357
1-(4-chlorophenyl)sulfonyl-3-(difluoromethyl)-N-piperidin-4-ylindol-4-amine
CID 118654347
tert-butyl 4-[[1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]amino]piperidine-1-carboxylate
CID 126740503
3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine
CID 126754773
3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonyl-4-piperazin-1-ylindole
CID 118654355
4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid
CID 69188275
4-[4-(4-methoxyphenoxy)anilino]piperidine-1-carboxylic acid
CID 166692462
methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate
CID 24948104
4-(2-hydroxyanilino)piperidine-1-carboxylic acid
CID 22293852
methyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate
CID 24947550
4-methoxy-N-[1-(2-phenoxypropanoyl)piperidin-4-yl]benzenesulfonamide
CID 50823767

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid (CID 126740556) is 4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid is COc1ccc(S(=O)(=O)n2cc(C(F)F)c3c(NC4CCN(C(=O)O)CC4)cccc32)cc1.
What is the InChIKey of 4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is FAUBEFZGXMQGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O5S/c1-32-15-5-7-16(8-6-15)33(30,31)27-13-17(21(23)24)20-18(3-2-4-19(20)27)25-14-9-11-26(12-10-14)22(28)29/h2-8,13-14,21,25H,9-12H2,1H3,(H,28,29).
What are the key properties of 4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid?
4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 479.51 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-1-(4-methoxyphenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 126740556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).