N-(4-nitro-2-nonoxyphenyl)methanesulfonamide

C16H26N2O5S — CID 11646165

IUPACN-(4-nitro-2-nonoxyphenyl)methanesulfonamide
SMILESCCCCCCCCCOc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIInChI=1S/C16H26N2O5S/c1-3-4-5-6-7-8-9-12-23-16-13-14(18(19)20)10-11-15(16)17-24(2,21)22/h10-11,13,17H,3-9,12H2,1-2H3
InChIKeyQXUZIGSBVCSGCD-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.10
Rot. Bonds12

About N-(4-nitro-2-nonoxyphenyl)methanesulfonamide

N-(4-nitro-2-nonoxyphenyl)methanesulfonamide (PubChem CID 11646165) has the molecular formula C16H26N2O5S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-(4-nitro-2-nonoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(4-nitro-2-nonoxyphenyl)methanesulfonamide
PubChem CID11646165
Molecular FormulaC16H26N2O5S
Molecular Weight358.46 g/mol
Exact Mass358.16
IUPAC NameN-(4-nitro-2-nonoxyphenyl)methanesulfonamide
SMILESCCCCCCCCCOc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIInChI=1S/C16H26N2O5S/c1-3-4-5-6-7-8-9-12-23-16-13-14(18(19)20)10-11-15(16)17-24(2,21)22/h10-11,13,17H,3-9,12H2,1-2H3
InChIKeyQXUZIGSBVCSGCD-UHFFFAOYSA-N
XLogP4.10
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-nitro-2-nonoxyphenyl)methanesulfonamide?
The IUPAC name of N-(4-nitro-2-nonoxyphenyl)methanesulfonamide (CID 11646165) is N-(4-nitro-2-nonoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-(4-nitro-2-nonoxyphenyl)methanesulfonamide?
The canonical SMILES for N-(4-nitro-2-nonoxyphenyl)methanesulfonamide is CCCCCCCCCOc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O.
What is the InChIKey of N-(4-nitro-2-nonoxyphenyl)methanesulfonamide?
The InChIKey is QXUZIGSBVCSGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5S/c1-3-4-5-6-7-8-9-12-23-16-13-14(18(19)20)10-11-15(16)17-24(2,21)22/h10-11,13,17H,3-9,12H2,1-2H3.
What are the key properties of N-(4-nitro-2-nonoxyphenyl)methanesulfonamide?
N-(4-nitro-2-nonoxyphenyl)methanesulfonamide has a molecular weight of 358.46 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitro-2-nonoxyphenyl)methanesulfonamide is sourced from PubChem (CID 11646165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).