N-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine

C22H27N3O2S — CID 71459114

IUPACN-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine
SMILESCCc1ccc(S(=O)(=O)n2ccc3ccccc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C22H27N3O2S/c1-3-17-8-9-20(16-21(17)23-19-11-13-24(2)14-12-19)28(26,27)25-15-10-18-6-4-5-7-22(18)25/h4-10,15-16,19,23H,3,11-14H2,1-2H3
InChIKeyXFCCFDWQLSOCSX-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.95
Rot. Bonds5

About N-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine

N-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine (PubChem CID 71459114) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine
PubChem CID71459114
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine
SMILESCCc1ccc(S(=O)(=O)n2ccc3ccccc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C22H27N3O2S/c1-3-17-8-9-20(16-21(17)23-19-11-13-24(2)14-12-19)28(26,27)25-15-10-18-6-4-5-7-22(18)25/h4-10,15-16,19,23H,3,11-14H2,1-2H3
InChIKeyXFCCFDWQLSOCSX-UHFFFAOYSA-N
XLogP3.95
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine?
The IUPAC name of N-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine (CID 71459114) is N-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine.
What is the SMILES notation for N-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine?
The canonical SMILES for N-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine is CCc1ccc(S(=O)(=O)n2ccc3ccccc32)cc1NC1CCN(C)CC1.
What is the InChIKey of N-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine?
The InChIKey is XFCCFDWQLSOCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-3-17-8-9-20(16-21(17)23-19-11-13-24(2)14-12-19)28(26,27)25-15-10-18-6-4-5-7-22(18)25/h4-10,15-16,19,23H,3,11-14H2,1-2H3.
What are the key properties of N-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine?
N-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine has a molecular weight of 397.54 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-5-indol-1-ylsulfonylphenyl)-1-methylpiperidin-4-amine is sourced from PubChem (CID 71459114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).