4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide

C10H14N2O4S — CID 2836744

IUPAC4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4S/c1-7(2)11-17(15,16)9-5-4-8(3)10(6-9)12(13)14/h4-7,11H,1-3H3
InChIKeyQZMPGPWLHONTIX-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.59
Rot. Bonds4

About 4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide

4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 2836744) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID2836744
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4S/c1-7(2)11-17(15,16)9-5-4-8(3)10(6-9)12(13)14/h4-7,11H,1-3H3
InChIKeyQZMPGPWLHONTIX-UHFFFAOYSA-N
XLogP1.59
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
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-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7322854
methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate
CID 60639260
N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 61124056
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 82715574
4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42927795
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 107848426
N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 62647076
2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid
CID 62695957
4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid
CID 61244982
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 2836744) is 4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is QZMPGPWLHONTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-7(2)11-17(15,16)9-5-4-8(3)10(6-9)12(13)14/h4-7,11H,1-3H3.
What are the key properties of 4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide?
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 258.30 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 2836744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).