N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide

C15H17N3O5S — CID 35389866

IUPACN-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCCOc1ncccc1CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H17N3O5S/c1-3-23-15-12(5-4-8-16-15)10-17-24(21,22)14-9-13(18(19)20)7-6-11(14)2/h4-9,17H,3,10H2,1-2H3
InChIKeySQRBEOPERGKQLK-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.18
Rot. Bonds7

About N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide

N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 35389866) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID35389866
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC NameN-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCCOc1ncccc1CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H17N3O5S/c1-3-23-15-12(5-4-8-16-15)10-17-24(21,22)14-9-13(18(19)20)7-6-11(14)2/h4-9,17H,3,10H2,1-2H3
InChIKeySQRBEOPERGKQLK-UHFFFAOYSA-N
XLogP2.18
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.18
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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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552
N-[(2-ethoxy-3-pyridinyl)methyl]-4-methylbenzenesulfonamide
CID 35389857
N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 92676674
2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide
CID 162727235
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate
CID 38537742
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide
CID 94867300
N-[(2-ethoxy-3-pyridinyl)methyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 35389739
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
2-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzenesulfonamide
CID 34139784

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide (CID 35389866) is N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide is CCOc1ncccc1CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is SQRBEOPERGKQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-3-23-15-12(5-4-8-16-15)10-17-24(21,22)14-9-13(18(19)20)7-6-11(14)2/h4-9,17H,3,10H2,1-2H3.
What are the key properties of N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 351.38 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 35389866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).