N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide

C11H12N4O5S — CID 92508867

IUPACN-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
SMILESC[C@@H](C(=O)C=[N+]=[N-])N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O5S/c1-8(11(16)7-13-12)14(2)21(19,20)10-5-3-9(4-6-10)15(17)18/h3-8H,1-2H3/t8-/m0/s1
InChIKeyZDXPRZNUZSWQRJ-QMMMGPOBSA-N
MW312.31 g/mol
LogP0.47
Rot. Bonds6

About N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide

N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 92508867) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
PubChem CID92508867
Molecular FormulaC11H12N4O5S
Molecular Weight312.31 g/mol
Exact Mass312.05
IUPAC NameN-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
SMILESC[C@@H](C(=O)C=[N+]=[N-])N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O5S/c1-8(11(16)7-13-12)14(2)21(19,20)10-5-3-9(4-6-10)15(17)18/h3-8H,1-2H3/t8-/m0/s1
InChIKeyZDXPRZNUZSWQRJ-QMMMGPOBSA-N
XLogP0.47
TPSA133.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 47149207
N-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291
methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
CID 16732054
(3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid
CID 16732198
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 7062737
methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate
CID 16732339
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
CID 162730134
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
1-[(E)-diazomethyl]sulfonyl-4-nitrobenzene
CID 59403771
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898
(2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 2463157

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide (CID 92508867) is N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide is C[C@@H](C(=O)C=[N+]=[N-])N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is ZDXPRZNUZSWQRJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N4O5S/c1-8(11(16)7-13-12)14(2)21(19,20)10-5-3-9(4-6-10)15(17)18/h3-8H,1-2H3/t8-/m0/s1.
What are the key properties of N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide?
N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 312.31 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 92508867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).