(2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide

C22H30N2O8S2 — CID 87594138

IUPAC(2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide
SMILESCOC(C)CN([C@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H30N2O8S2/c1-15(2)21(22(25)23-26)24(14-16(3)31-4)34(29,30)20-12-8-18(9-13-20)32-17-6-10-19(11-7-17)33(5,27)28/h6-13,15-16,21,26H,14H2,1-5H3,(H,23,25)/t16?,21-/m0/s1
InChIKeyFNUIXCIMSFQEGD-MRNPHLECSA-N
MW514.62 g/mol
LogP2.44
Rot. Bonds11

About (2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide

(2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide (PubChem CID 87594138) has the molecular formula C22H30N2O8S2 and a molecular weight of 514.62 g/mol. Its IUPAC name is (2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide
PubChem CID87594138
Molecular FormulaC22H30N2O8S2
Molecular Weight514.62 g/mol
Exact Mass514.14
IUPAC Name(2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide
SMILESCOC(C)CN([C@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H30N2O8S2/c1-15(2)21(22(25)23-26)24(14-16(3)31-4)34(29,30)20-12-8-18(9-13-20)32-17-6-10-19(11-7-17)33(5,27)28/h6-13,15-16,21,26H,14H2,1-5H3,(H,23,25)/t16?,21-/m0/s1
InChIKeyFNUIXCIMSFQEGD-MRNPHLECSA-N
XLogP2.44
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]acetic acid
CID 25180867
(2R)-2-[2-aminoethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 144510795
3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 22612442
2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-N-hydroxy-3-methylbutanamide
CID 10222386
(2S)-N-hydroxy-3-methyl-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]butanamide
CID 100984443
1-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylic acid
CID 22121978
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide;hydrochloride
CID 22907040
4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid
CID 57290520
2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 74080477
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]-3-methylbutanamide;hydrochloride
CID 174427091
2-[[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 22121984
(2R)-N-hydroxy-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanamide
CID 87289862

Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide (CID 87594138) is (2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide is COC(C)CN([C@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide?
The InChIKey is FNUIXCIMSFQEGD-MRNPHLECSA-N. The full InChI is InChI=1S/C22H30N2O8S2/c1-15(2)21(22(25)23-26)24(14-16(3)31-4)34(29,30)20-12-8-18(9-13-20)32-17-6-10-19(11-7-17)33(5,27)28/h6-13,15-16,21,26H,14H2,1-5H3,(H,23,25)/t16?,21-/m0/s1.
What are the key properties of (2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide?
(2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide has a molecular weight of 514.62 g/mol, XLogP of 2.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-2-[2-methoxypropyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 87594138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).