(E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C23H22N2O4S — CID 70978689

IUPAC(E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1c(C)cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1C
InChIInChI=1S/C23H22N2O4S/c1-16-13-21(14-17(2)23(16)29-3)30(27,28)20-9-7-19(8-10-20)25-22(26)11-6-18-5-4-12-24-15-18/h4-15H,1-3H3,(H,25,26)/b11-6+
InChIKeyKBNPIBHWQQCDDN-IZZDOVSWSA-N
MW422.51 g/mol
LogP4.19
Rot. Bonds6

About (E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978689) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is (E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978689
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name(E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1c(C)cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1C
InChIInChI=1S/C23H22N2O4S/c1-16-13-21(14-17(2)23(16)29-3)30(27,28)20-9-7-19(8-10-20)25-22(26)11-6-18-5-4-12-24-15-18/h4-15H,1-3H3,(H,25,26)/b11-6+
InChIKeyKBNPIBHWQQCDDN-IZZDOVSWSA-N
XLogP4.19
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.19
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

6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
CID 145419550
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
CID 146222276
2-(4-Methoxy-3-methyl-benzenesulfonylamino)-N-pyridin-4-ylmethyl-propionamide
CID 2988175
12-(Benzenesulfonyl)-3-[(2-methoxyphenyl)methyl]-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11-tetraen-13-one
CID 137635217
4-methoxy-3-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide
CID 1264019
3-{4-[(2-Fluoro-4-methoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66610782
3-{4-[(2,5-Difluoro-4-methoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66611183
3-{4-[(3-Fluoro-4-methoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66611681
(E)-3-pyridin-3-yl-N-[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]prop-2-enamide
CID 70675733
(E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978346
(E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978364
(E)-N-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978366

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978689) is (E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is COc1c(C)cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1C.
What is the InChIKey of (E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is KBNPIBHWQQCDDN-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-16-13-21(14-17(2)23(16)29-3)30(27,28)20-9-7-19(8-10-20)25-22(26)11-6-18-5-4-12-24-15-18/h4-15H,1-3H3,(H,25,26)/b11-6+.
What are the key properties of (E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 422.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-methoxy-3,5-dimethylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).