(E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide

C17H18N2O4S — CID 122514212

IUPAC(E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(CNc2ccccc2/C=C/C(=O)NO)cc1
InChIInChI=1S/C17H18N2O4S/c1-24(22,23)15-9-6-13(7-10-15)12-18-16-5-3-2-4-14(16)8-11-17(20)19-21/h2-11,18,21H,12H2,1H3,(H,19,20)/b11-8+
InChIKeyLUPBOHYHRZYXST-DHZHZOJOSA-N
MW346.41 g/mol
LogP2.22
Rot. Bonds6

About (E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide (PubChem CID 122514212) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide
PubChem CID122514212
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(CNc2ccccc2/C=C/C(=O)NO)cc1
InChIInChI=1S/C17H18N2O4S/c1-24(22,23)15-9-6-13(7-10-15)12-18-16-5-3-2-4-14(16)8-11-17(20)19-21/h2-11,18,21H,12H2,1H3,(H,19,20)/b11-8+
InChIKeyLUPBOHYHRZYXST-DHZHZOJOSA-N
XLogP2.22
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate
CID 122514411
(E)-3-[2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylamino]phenyl]-N-hydroxyprop-2-enamide
CID 166920751
(E)-N-hydroxy-3-[2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]prop-2-enamide
CID 122514073
2-[(4-methylsulfonylphenyl)methylamino]benzoic acid
CID 62232382
(E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate
CID 160949012
(E)-N-(2-methylsulfonylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 55534896
(E)-N-hydroxy-3-[1-[2-(4-methylsulfonylphenoxy)ethyl]pyrrol-2-yl]prop-2-enamide
CID 87266203
3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine
CID 104776984
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-naphthalen-1-ylprop-2-enamide
CID 51313535
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
(E)-3-(2-chlorophenyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 43975112
(E)-3-(4-chloro-2-methylsulfonylphenyl)-N-hydroxyprop-2-enamide
CID 24860353

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide (CID 122514212) is (E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide is CS(=O)(=O)c1ccc(CNc2ccccc2/C=C/C(=O)NO)cc1.
What is the InChIKey of (E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide?
The InChIKey is LUPBOHYHRZYXST-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-24(22,23)15-9-6-13(7-10-15)12-18-16-5-3-2-4-14(16)8-11-17(20)19-21/h2-11,18,21H,12H2,1H3,(H,19,20)/b11-8+.
What are the key properties of (E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide has a molecular weight of 346.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 122514212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).