(2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide

C17H20N4O6S — CID 101412464

IUPAC(2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
SMILESCCN(O)C(=O)[C@H](C)N(Cc1cccnc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O6S/c1-3-19(23)17(22)13(2)20(12-14-7-6-10-18-11-14)28(26,27)16-9-5-4-8-15(16)21(24)25/h4-11,13,23H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyWOSFJDDTZDXRRD-ZDUSSCGKSA-N
MW408.44 g/mol
LogP1.81
Rot. Bonds8

About (2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide

(2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide (PubChem CID 101412464) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is (2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
PubChem CID101412464
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Name(2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
SMILESCCN(O)C(=O)[C@H](C)N(Cc1cccnc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O6S/c1-3-19(23)17(22)13(2)20(12-14-7-6-10-18-11-14)28(26,27)16-9-5-4-8-15(16)21(24)25/h4-11,13,23H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyWOSFJDDTZDXRRD-ZDUSSCGKSA-N
XLogP1.81
TPSA133.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 167877301
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
N-benzyl-2-nitro-N-(1-phenoxypropan-2-yl)benzenesulfonamide
CID 141311472
N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 43001354
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2796754
2-[pyridin-3-ylmethyl(thiophen-2-ylsulfonyl)amino]propanoic acid
CID 154740383
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 47087301
2-chloro-N-propan-2-yl-N-(pyridin-3-ylmethyl)pyridine-3-sulfonamide
CID 61047395
N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9183425
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide?
The IUPAC name of (2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide (CID 101412464) is (2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide.
What is the SMILES notation for (2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide?
The canonical SMILES for (2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide is CCN(O)C(=O)[C@H](C)N(Cc1cccnc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide?
The InChIKey is WOSFJDDTZDXRRD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-3-19(23)17(22)13(2)20(12-14-7-6-10-18-11-14)28(26,27)16-9-5-4-8-15(16)21(24)25/h4-11,13,23H,3,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide?
(2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide has a molecular weight of 408.44 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-N-hydroxy-2-[(2-nitrophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide is sourced from PubChem (CID 101412464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).