N-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide

C16H20N4O4S — CID 47982474

IUPACN-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C16H20N4O4S/c1-12(2)19(3)25(23,24)15-7-4-13(5-8-15)10-17-16-9-6-14(11-18-16)20(21)22/h4-9,11-12H,10H2,1-3H3,(H,17,18)
InChIKeyVHJRXXOMQBFGDC-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.63
Rot. Bonds7

About N-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide

N-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 47982474) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID47982474
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC NameN-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C16H20N4O4S/c1-12(2)19(3)25(23,24)15-7-4-13(5-8-15)10-17-16-9-6-14(11-18-16)20(21)22/h4-9,11-12H,10H2,1-3H3,(H,17,18)
InChIKeyVHJRXXOMQBFGDC-UHFFFAOYSA-N
XLogP2.63
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide (CID 47982474) is N-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide is CC(C)N(C)S(=O)(=O)c1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is VHJRXXOMQBFGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-12(2)19(3)25(23,24)15-7-4-13(5-8-15)10-17-16-9-6-14(11-18-16)20(21)22/h4-9,11-12H,10H2,1-3H3,(H,17,18).
What are the key properties of N-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide?
N-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 364.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[(5-nitro-2-pyridinyl)amino]methyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 47982474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).