(2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide

C17H18FN3O6S — CID 86277898

IUPAC(2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide
SMILESCc1cc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NO)ccc1F
InChIInChI=1S/C17H18FN3O6S/c1-11-9-15(7-8-16(11)18)28(26,27)20(12(2)17(22)19-23)10-13-3-5-14(6-4-13)21(24)25/h3-9,12,23H,10H2,1-2H3,(H,19,22)/t12-/m1/s1
InChIKeyCUVKDHHEPRADRD-GFCCVEGCSA-N
MW411.41 g/mol
LogP2.13
Rot. Bonds7

About (2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide

(2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide (PubChem CID 86277898) has the molecular formula C17H18FN3O6S and a molecular weight of 411.41 g/mol. Its IUPAC name is (2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide
PubChem CID86277898
Molecular FormulaC17H18FN3O6S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name(2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide
SMILESCc1cc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NO)ccc1F
InChIInChI=1S/C17H18FN3O6S/c1-11-9-15(7-8-16(11)18)28(26,27)20(12(2)17(22)19-23)10-13-3-5-14(6-4-13)21(24)25/h3-9,12,23H,10H2,1-2H3,(H,19,22)/t12-/m1/s1
InChIKeyCUVKDHHEPRADRD-GFCCVEGCSA-N
XLogP2.13
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-Hydroxy-2-[(4-nitro-benzyl)-pentafluorobenzenesulfonyl-amino]-acetamide
CID 10456675
Hydroxamate 32
CID 10671441
N-Hydroxy-2-[(2-nitro-benzyl)-pentafluorobenzenesulfonyl-amino]-propionamide
CID 23645533
N-Hydroxy-2-[(4-nitro-benzyl)-pentafluorobenzenesulfonyl-amino]-propionamide
CID 23645535
N-Hydroxy-2-[(2-nitro-benzyl)-(nonafluorobutane-1-sulfonyl)-amino]-propionamide
CID 23645532
N-Hydroxy-2-[(4-nitro-benzyl)-(nonafluorobutane-1-sulfonyl)-amino]-acetamide
CID 10529602
N-Hydroxy-2-[(4-nitro-benzyl)-(nonafluorobutane-1-sulfonyl)-amino]-propionamide
CID 23645534
N~2~-(3-Aminobenzyl)-N~2~-[(4-Fluoro-3-Methylphenyl)sulfonyl]-N-Hydroxy-D-Alaninamide
CID 86277899
N-Hydroxy-2-[(4-nitro-benzyl)-(3-trifluoromethyl-benzenesulfonyl)-amino]-acetamide
CID 10365560
2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
CID 10650906
2-[(Heptadecafluorooctane-1-sulfonyl)-(4-nitro-benzyl)-amino]-N-hydroxy-acetamide
CID 10723468
N-hydroxy-2-[(2-nitrophenyl)methyl-(4-nitrophenyl)sulfanylamino]propanamide
CID 44312068

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide?
The IUPAC name of (2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide (CID 86277898) is (2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide.
What is the SMILES notation for (2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide?
The canonical SMILES for (2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide is Cc1cc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NO)ccc1F.
What is the InChIKey of (2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide?
The InChIKey is CUVKDHHEPRADRD-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18FN3O6S/c1-11-9-15(7-8-16(11)18)28(26,27)20(12(2)17(22)19-23)10-13-3-5-14(6-4-13)21(24)25/h3-9,12,23H,10H2,1-2H3,(H,19,22)/t12-/m1/s1.
What are the key properties of (2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide?
(2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide has a molecular weight of 411.41 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide is sourced from PubChem (CID 86277898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).