N-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride

C21H25ClFN3O3S — CID 71451926

IUPACN-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)n2ccc3ccc(F)cc32)cc1NC1CCN(C)CC1.Cl
InChIInChI=1S/C21H24FN3O3S.ClH/c1-24-10-8-17(9-11-24)23-19-14-18(5-6-21(19)28-2)29(26,27)25-12-7-15-3-4-16(22)13-20(15)25;/h3-7,12-14,17,23H,8-11H2,1-2H3;1H
InChIKeyLBBHLSIFIFMVRI-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.95
Rot. Bonds5

About N-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride

N-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride (PubChem CID 71451926) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is N-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride
PubChem CID71451926
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC NameN-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)n2ccc3ccc(F)cc32)cc1NC1CCN(C)CC1.Cl
InChIInChI=1S/C21H24FN3O3S.ClH/c1-24-10-8-17(9-11-24)23-19-14-18(5-6-21(19)28-2)29(26,27)25-12-7-15-3-4-16(22)13-20(15)25;/h3-7,12-14,17,23H,8-11H2,1-2H3;1H
InChIKeyLBBHLSIFIFMVRI-UHFFFAOYSA-N
XLogP3.95
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride?
The IUPAC name of N-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride (CID 71451926) is N-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for N-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride?
The canonical SMILES for N-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride is COc1ccc(S(=O)(=O)n2ccc3ccc(F)cc32)cc1NC1CCN(C)CC1.Cl.
What is the InChIKey of N-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride?
The InChIKey is LBBHLSIFIFMVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S.ClH/c1-24-10-8-17(9-11-24)23-19-14-18(5-6-21(19)28-2)29(26,27)25-12-7-15-3-4-16(22)13-20(15)25;/h3-7,12-14,17,23H,8-11H2,1-2H3;1H.
What are the key properties of N-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride?
N-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride has a molecular weight of 453.97 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 71451926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).