N-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide

C23H22N2O4S — CID 56583647

IUPACN-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccccc2OCc2cccnc2)cc1
InChIInChI=1S/C23H22N2O4S/c1-2-30(27,28)25-21-12-9-19(10-13-21)22(26)14-11-20-7-3-4-8-23(20)29-17-18-6-5-15-24-16-18/h3-16,25H,2,17H2,1H3/b14-11+
InChIKeyRPLXSGBFLMPOCA-SDNWHVSQSA-N
MW422.51 g/mol
LogP4.32
Rot. Bonds9

About N-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide

N-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide (PubChem CID 56583647) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide
PubChem CID56583647
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC NameN-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccccc2OCc2cccnc2)cc1
InChIInChI=1S/C23H22N2O4S/c1-2-30(27,28)25-21-12-9-19(10-13-21)22(26)14-11-20-7-3-4-8-23(20)29-17-18-6-5-15-24-16-18/h3-16,25H,2,17H2,1H3/b14-11+
InChIKeyRPLXSGBFLMPOCA-SDNWHVSQSA-N
XLogP4.32
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528877
N-[4-(ethylsulfonylamino)phenyl]-3-(pyridin-3-ylmethoxy)benzamide
CID 55960984
N-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]ethanesulfonamide
CID 56528892
(E)-1-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
CID 52643113
3-methyl-5-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]-1H-pyrimidine-2,4-dione
CID 75535890
2-(pyridin-3-ylmethoxy)benzaldehyde
CID 6485567
methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7946195
N-[4-[(Z)-3-pyridin-3-ylprop-2-enoyl]phenyl]methanesulfonamide
CID 97464244
methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 3951980
3-[3-ethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 57361426
(E)-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369360
(E)-3-(2-ethoxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 15944639

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide (CID 56583647) is N-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccccc2OCc2cccnc2)cc1.
What is the InChIKey of N-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide?
The InChIKey is RPLXSGBFLMPOCA-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-2-30(27,28)25-21-12-9-19(10-13-21)22(26)14-11-20-7-3-4-8-23(20)29-17-18-6-5-15-24-16-18/h3-16,25H,2,17H2,1H3/b14-11+.
What are the key properties of N-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide?
N-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 56583647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).