N-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide

C20H28N2O6S — CID 174631116

IUPACN-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide
SMILESCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)C1(OC)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C20H28N2O6S/c1-5-18(19(23)21-24)22(28-15(2)3)29(25,26)20(27-4)13-11-17(12-14-20)16-9-7-6-8-10-16/h6-13,15,18,24H,5,14H2,1-4H3,(H,21,23)
InChIKeyWGVFHXXQVATBFG-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.63
Rot. Bonds9

About N-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide

N-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide (PubChem CID 174631116) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is N-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide.

Molecular Properties

Compound NameN-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide
PubChem CID174631116
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC NameN-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide
SMILESCCC(C(=O)NO)N(OC(C)C)S(=O)(=O)C1(OC)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C20H28N2O6S/c1-5-18(19(23)21-24)22(28-15(2)3)29(25,26)20(27-4)13-11-17(12-14-20)16-9-7-6-8-10-16/h6-13,15,18,24H,5,14H2,1-4H3,(H,21,23)
InChIKeyWGVFHXXQVATBFG-UHFFFAOYSA-N
XLogP2.63
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-phenyl-2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetamide
CID 174606849
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
N,1-dimethyl-4-phenylcyclohexa-2,4-diene-1-sulfonamide
CID 175218489
2-[4-[ethylsulfonyl(methyl)amino]phenyl]-N-hydroxy-2-phenylacetamide
CID 87443868
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983
methyl 2-[[1-[[3-methyl-4-(methylamino)-1-benzofuran-2-carbonyl]amino]-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]butanoate
CID 143068147
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)methanol
CID 170991611
1-N,1-N-bis(2-methoxyethyl)-1-N',1-N'-bis(oxiran-2-ylmethyl)-4-phenylcyclohexa-2,4-diene-1,1-disulfonamide
CID 87730177
(2R)-N-(cyanomethyl)-4-methyl-2-(4-phenyl-1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)sulfanylpentanamide
CID 154453051
benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate
CID 25101905
1-(dimethylamino)-4-phenylcyclohexa-2,4-diene-1-carbaldehyde
CID 142770895

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide?
The IUPAC name of N-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide (CID 174631116) is N-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide.
What is the SMILES notation for N-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide?
The canonical SMILES for N-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide is CCC(C(=O)NO)N(OC(C)C)S(=O)(=O)C1(OC)C=CC(c2ccccc2)=CC1.
What is the InChIKey of N-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide?
The InChIKey is WGVFHXXQVATBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-5-18(19(23)21-24)22(28-15(2)3)29(25,26)20(27-4)13-11-17(12-14-20)16-9-7-6-8-10-16/h6-13,15,18,24H,5,14H2,1-4H3,(H,21,23).
What are the key properties of N-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide?
N-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide has a molecular weight of 424.52 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonyl-propan-2-yloxyamino]butanamide is sourced from PubChem (CID 174631116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).