3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine

C21H23F2N3O2S — CID 126754773

IUPAC3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine
SMILESCc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(NC4CCNCC4)cccc32)c1
InChIInChI=1S/C21H23F2N3O2S/c1-14-4-2-5-16(12-14)29(27,28)26-13-17(21(22)23)20-18(6-3-7-19(20)26)25-15-8-10-24-11-9-15/h2-7,12-13,15,21,24-25H,8-11H2,1H3
InChIKeyFYCLRTOAUQULCA-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.29
Rot. Bonds5

About 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine

3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine (PubChem CID 126754773) has the molecular formula C21H23F2N3O2S and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine
PubChem CID126754773
Molecular FormulaC21H23F2N3O2S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine
SMILESCc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(NC4CCNCC4)cccc32)c1
InChIInChI=1S/C21H23F2N3O2S/c1-14-4-2-5-16(12-14)29(27,28)26-13-17(21(22)23)20-18(6-3-7-19(20)26)25-15-8-10-24-11-9-15/h2-7,12-13,15,21,24-25H,8-11H2,1H3
InChIKeyFYCLRTOAUQULCA-UHFFFAOYSA-N
XLogP4.29
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine?
The IUPAC name of 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine (CID 126754773) is 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine.
What is the SMILES notation for 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine?
The canonical SMILES for 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine is Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(NC4CCNCC4)cccc32)c1.
What is the InChIKey of 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine?
The InChIKey is FYCLRTOAUQULCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2S/c1-14-4-2-5-16(12-14)29(27,28)26-13-17(21(22)23)20-18(6-3-7-19(20)26)25-15-8-10-24-11-9-15/h2-7,12-13,15,21,24-25H,8-11H2,1H3.
What are the key properties of 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine?
3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine has a molecular weight of 419.50 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-N-piperidin-4-ylindol-4-amine is sourced from PubChem (CID 126754773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).