N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide

C23H32ClN5O3S — CID 91497236

IUPACN-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide
SMILESCCc1cnc(N2CCC(Oc3ccc(CN4CC(NS(=O)(=O)CC)C4)cc3Cl)CC2)nc1
InChIInChI=1S/C23H32ClN5O3S/c1-3-17-12-25-23(26-13-17)29-9-7-20(8-10-29)32-22-6-5-18(11-21(22)24)14-28-15-19(16-28)27-33(30,31)4-2/h5-6,11-13,19-20,27H,3-4,7-10,14-16H2,1-2H3
InChIKeyBIINBAHUBDLUOS-UHFFFAOYSA-N
MW494.06 g/mol
LogP2.86
Rot. Bonds9

About N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide

N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide (PubChem CID 91497236) has the molecular formula C23H32ClN5O3S and a molecular weight of 494.06 g/mol. Its IUPAC name is N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide
PubChem CID91497236
Molecular FormulaC23H32ClN5O3S
Molecular Weight494.06 g/mol
Exact Mass493.19
IUPAC NameN-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide
SMILESCCc1cnc(N2CCC(Oc3ccc(CN4CC(NS(=O)(=O)CC)C4)cc3Cl)CC2)nc1
InChIInChI=1S/C23H32ClN5O3S/c1-3-17-12-25-23(26-13-17)29-9-7-20(8-10-29)32-22-6-5-18(11-21(22)24)14-28-15-19(16-28)27-33(30,31)4-2/h5-6,11-13,19-20,27H,3-4,7-10,14-16H2,1-2H3
InChIKeyBIINBAHUBDLUOS-UHFFFAOYSA-N
XLogP2.86
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide (CID 91497236) is N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide is CCc1cnc(N2CCC(Oc3ccc(CN4CC(NS(=O)(=O)CC)C4)cc3Cl)CC2)nc1.
What is the InChIKey of N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide?
The InChIKey is BIINBAHUBDLUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O3S/c1-3-17-12-25-23(26-13-17)29-9-7-20(8-10-29)32-22-6-5-18(11-21(22)24)14-28-15-19(16-28)27-33(30,31)4-2/h5-6,11-13,19-20,27H,3-4,7-10,14-16H2,1-2H3.
What are the key properties of N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide?
N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide has a molecular weight of 494.06 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-chloro-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]azetidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 91497236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).