N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide

C11H16N2O4S — CID 11022024

IUPACN-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCC[C@@H](C)N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4S/c1-4-9(2)12(3)18(16,17)11-8-6-5-7-10(11)13(14)15/h5-9H,4H2,1-3H3/t9-/m1/s1
InChIKeyJSENFUQKARMWIP-SECBINFHSA-N
MW272.33 g/mol
LogP2.01
Rot. Bonds5

About N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide

N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 11022024) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
PubChem CID11022024
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC NameN-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCC[C@@H](C)N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4S/c1-4-9(2)12(3)18(16,17)11-8-6-5-7-10(11)13(14)15/h5-9H,4H2,1-3H3/t9-/m1/s1
InChIKeyJSENFUQKARMWIP-SECBINFHSA-N
XLogP2.01
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride
CID 161416921
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide
CID 112706312
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
2-amino-N-butan-2-yl-N-methylbenzenesulfonamide
CID 43272487
N-butan-2-yl-2-cyano-N-methylbenzenesulfonamide
CID 43273076
(2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride
CID 159118869
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2796754
2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide
CID 90809948
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide (CID 11022024) is N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide is CC[C@@H](C)N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is JSENFUQKARMWIP-SECBINFHSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-4-9(2)12(3)18(16,17)11-8-6-5-7-10(11)13(14)15/h5-9H,4H2,1-3H3/t9-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide?
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 272.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 11022024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).