3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide

C23H20N4O5S — CID 91291143

IUPAC3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N(CC#N)c2cccc(C(=CC(=O)NO)c3cccnc3)c2)cc1
InChIInChI=1S/C23H20N4O5S/c1-32-20-7-9-21(10-8-20)33(30,31)27(13-11-24)19-6-2-4-17(14-19)22(15-23(28)26-29)18-5-3-12-25-16-18/h2-10,12,14-16,29H,13H2,1H3,(H,26,28)
InChIKeyHFMWTFSLFHHEEG-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.75
Rot. Bonds8

About 3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide

3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide (PubChem CID 91291143) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide
PubChem CID91291143
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N(CC#N)c2cccc(C(=CC(=O)NO)c3cccnc3)c2)cc1
InChIInChI=1S/C23H20N4O5S/c1-32-20-7-9-21(10-8-20)33(30,31)27(13-11-24)19-6-2-4-17(14-19)22(15-23(28)26-29)18-5-3-12-25-16-18/h2-10,12,14-16,29H,13H2,1H3,(H,26,28)
InChIKeyHFMWTFSLFHHEEG-UHFFFAOYSA-N
XLogP2.75
TPSA132.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[3-[(4-methoxyphenyl)sulfonyl-propylamino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 173226269
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 89137426
(2S)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pentanamide
CID 177375287
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide;hydrochloride
CID 22907040
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-phenylpropanamide
CID 170380842
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-4,4-dimethylpentanamide
CID 10526209
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
CID 70055629
1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
(2R)-4-fluoro-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide
CID 71465371
methyl 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetate
CID 27014139
3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
CID 21310948
N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 4825697

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of 3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide (CID 91291143) is 3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for 3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for 3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide is COc1ccc(S(=O)(=O)N(CC#N)c2cccc(C(=CC(=O)NO)c3cccnc3)c2)cc1.
What is the InChIKey of 3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide?
The InChIKey is HFMWTFSLFHHEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-32-20-7-9-21(10-8-20)33(30,31)27(13-11-24)19-6-2-4-17(14-19)22(15-23(28)26-29)18-5-3-12-25-16-18/h2-10,12,14-16,29H,13H2,1H3,(H,26,28).
What are the key properties of 3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide?
3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide has a molecular weight of 464.50 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyanomethyl-(4-methoxyphenyl)sulfonylamino]phenyl]-N-hydroxy-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 91291143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).