N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide

C10H15N3O4S — CID 104873342

IUPACN-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4S/c1-7-3-4-9(5-10(7)13(14)15)18(16,17)12-8(2)6-11/h3-5,8,12H,6,11H2,1-2H3/t8-/m1/s1
InChIKeyUXYPMDZVLOTXQD-MRVPVSSYSA-N
MW273.31 g/mol
LogP0.53
Rot. Bonds5

About N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide

N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 104873342) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID104873342
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC NameN-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4S/c1-7-3-4-9(5-10(7)13(14)15)18(16,17)12-8(2)6-11/h3-5,8,12H,6,11H2,1-2H3/t8-/m1/s1
InChIKeyUXYPMDZVLOTXQD-MRVPVSSYSA-N
XLogP0.53
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 104873357
methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate
CID 60639260
4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7322854
N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide
CID 98542426
N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 61124056
N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 106442002
N-butan-2-yl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142187
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
4-methyl-N-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 82715574
4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid
CID 61244982

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide (CID 104873342) is N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](C)CN)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is UXYPMDZVLOTXQD-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-7-3-4-9(5-10(7)13(14)15)18(16,17)12-8(2)6-11/h3-5,8,12H,6,11H2,1-2H3/t8-/m1/s1.
What are the key properties of N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide?
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 273.31 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 104873342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).