N-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride

C21H30ClN3O5S — CID 156717650

IUPACN-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride
SMILESCCS(=O)(=O)Nc1ccc(OC2CCC(N)CC2)c(-c2cn(C)c(=O)cc2OC)c1.Cl
InChIInChI=1S/C21H29N3O5S.ClH/c1-4-30(26,27)23-15-7-10-19(29-16-8-5-14(22)6-9-16)17(11-15)18-13-24(2)21(25)12-20(18)28-3;/h7,10-14,16,23H,4-6,8-9,22H2,1-3H3;1H
InChIKeyMQQCFRKGPQDWGE-UHFFFAOYSA-N
MW472.01 g/mol
LogP2.89
Rot. Bonds7

About N-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride

N-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride (PubChem CID 156717650) has the molecular formula C21H30ClN3O5S and a molecular weight of 472.01 g/mol. Its IUPAC name is N-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride
PubChem CID156717650
Molecular FormulaC21H30ClN3O5S
Molecular Weight472.01 g/mol
Exact Mass471.16
IUPAC NameN-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride
SMILESCCS(=O)(=O)Nc1ccc(OC2CCC(N)CC2)c(-c2cn(C)c(=O)cc2OC)c1.Cl
InChIInChI=1S/C21H29N3O5S.ClH/c1-4-30(26,27)23-15-7-10-19(29-16-8-5-14(22)6-9-16)17(11-15)18-13-24(2)21(25)12-20(18)28-3;/h7,10-14,16,23H,4-6,8-9,22H2,1-3H3;1H
InChIKeyMQQCFRKGPQDWGE-UHFFFAOYSA-N
XLogP2.89
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride?
The IUPAC name of N-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride (CID 156717650) is N-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride is CCS(=O)(=O)Nc1ccc(OC2CCC(N)CC2)c(-c2cn(C)c(=O)cc2OC)c1.Cl.
What is the InChIKey of N-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride?
The InChIKey is MQQCFRKGPQDWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S.ClH/c1-4-30(26,27)23-15-7-10-19(29-16-8-5-14(22)6-9-16)17(11-15)18-13-24(2)21(25)12-20(18)28-3;/h7,10-14,16,23H,4-6,8-9,22H2,1-3H3;1H.
What are the key properties of N-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride?
N-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride has a molecular weight of 472.01 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminocyclohexyl)oxy-3-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide;hydrochloride is sourced from PubChem (CID 156717650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).