(2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide

C16H16N4O6S — CID 177428235

IUPAC(2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide
SMILESC[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O6S/c1-11(16(21)17-22)18(10-12-6-8-13(9-7-12)19(23)24)27-15-5-3-2-4-14(15)20(25)26/h2-9,11,22H,10H2,1H3,(H,17,21)/t11-/m0/s1
InChIKeyGRYMVFOMIQTROS-NSHDSACASA-N
MW392.39 g/mol
LogP2.91
Rot. Bonds8

About (2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide

(2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide (PubChem CID 177428235) has the molecular formula C16H16N4O6S and a molecular weight of 392.39 g/mol. Its IUPAC name is (2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide
PubChem CID177428235
Molecular FormulaC16H16N4O6S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Name(2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide
SMILESC[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O6S/c1-11(16(21)17-22)18(10-12-6-8-13(9-7-12)19(23)24)27-15-5-3-2-4-14(15)20(25)26/h2-9,11,22H,10H2,1H3,(H,17,21)/t11-/m0/s1
InChIKeyGRYMVFOMIQTROS-NSHDSACASA-N
XLogP2.91
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanamide
CID 101015307
(2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 101015317
N-methyl-N-[(2-methylsulfanylphenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 122144255
(2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide
CID 11111664
N-hydroxy-3-(4-nitrophenyl)-2-(propan-2-ylamino)propanamide
CID 23148382
N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfonylamino]acetamide
CID 10573603
2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid
CID 10832529
benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 174445596
(2S)-N-hydroxy-2-[naphthalen-1-ylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanamide
CID 11732290
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
N-(2-nitrophenyl)-2-(4-nitrophenyl)acetamide
CID 3300746
3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide
CID 119302700

Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide?
The IUPAC name of (2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide (CID 177428235) is (2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide.
What is the SMILES notation for (2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide?
The canonical SMILES for (2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide is C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide?
The InChIKey is GRYMVFOMIQTROS-NSHDSACASA-N. The full InChI is InChI=1S/C16H16N4O6S/c1-11(16(21)17-22)18(10-12-6-8-13(9-7-12)19(23)24)27-15-5-3-2-4-14(15)20(25)26/h2-9,11,22H,10H2,1H3,(H,17,21)/t11-/m0/s1.
What are the key properties of (2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide?
(2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide has a molecular weight of 392.39 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2-nitrophenyl)sulfanylamino]propanamide is sourced from PubChem (CID 177428235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).