N-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide

C21H24N2O6S — CID 87108509

IUPACN-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide
SMILESCS(=O)(=O)CCC(COc1ccc(C(=O)NO)cc1)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H24N2O6S/c1-30(27,28)14-13-18(22-20(24)12-7-16-5-3-2-4-6-16)15-29-19-10-8-17(9-11-19)21(25)23-26/h2-12,18,26H,13-15H2,1H3,(H,22,24)(H,23,25)/b12-7+
InChIKeyINUZJPRBDCQIBC-KPKJPENVSA-N
MW432.50 g/mol
LogP1.82
Rot. Bonds10

About N-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide

N-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide (PubChem CID 87108509) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide
PubChem CID87108509
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC NameN-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide
SMILESCS(=O)(=O)CCC(COc1ccc(C(=O)NO)cc1)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H24N2O6S/c1-30(27,28)14-13-18(22-20(24)12-7-16-5-3-2-4-6-16)15-29-19-10-8-17(9-11-19)21(25)23-26/h2-12,18,26H,13-15H2,1H3,(H,22,24)(H,23,25)/b12-7+
InChIKeyINUZJPRBDCQIBC-KPKJPENVSA-N
XLogP1.82
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(E)-N-[(2R)-1-[4-(hydroxycarbamothioyl)phenoxy]-3-phenylpropan-2-yl]-3-phenylprop-2-enamide
CID 87641551
(E)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylprop-2-enamide
CID 99995518
4-phenylmethoxy-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 6234109
(Z)-N-[(2R)-1-hydroxybutan-2-yl]-3-phenylprop-2-enamide
CID 92526114
4-methyl-N'-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 22831284
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfonylbutanoic acid
CID 108755203
N-hydroxy-4-[2-[2-hydroxyethyl-[(E)-3-phenylprop-2-enoyl]amino]ethoxy]benzamide
CID 87108348
(E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
CID 124767910
(E)-1-[4-[(2R)-2-hydroxy-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
CID 95241953
4-(3-methylbutoxy)-N'-[(E)-2-phenylethenyl]sulfonylbenzohydrazide
CID 8617546
N-[1-(1-hydroxypropan-2-yloxy)-3-phenylpropan-2-yl]-3-phenylprop-2-enamide
CID 77384959
1-[4-(2,4-dimethoxyhexoxy)phenyl]-3-phenylprop-2-en-1-one
CID 67779014

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide?
The IUPAC name of N-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide (CID 87108509) is N-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide.
What is the SMILES notation for N-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide?
The canonical SMILES for N-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide is CS(=O)(=O)CCC(COc1ccc(C(=O)NO)cc1)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of N-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide?
The InChIKey is INUZJPRBDCQIBC-KPKJPENVSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-30(27,28)14-13-18(22-20(24)12-7-16-5-3-2-4-6-16)15-29-19-10-8-17(9-11-19)21(25)23-26/h2-12,18,26H,13-15H2,1H3,(H,22,24)(H,23,25)/b12-7+.
What are the key properties of N-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide?
N-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide has a molecular weight of 432.50 g/mol, XLogP of 1.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-methylsulfonyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butoxy]benzamide is sourced from PubChem (CID 87108509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).