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

C10H14N2O5S — CID 11680642

IUPACN-(4-nitro-2-propoxyphenyl)methanesulfonamide
SMILESCCCOc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIInChI=1S/C10H14N2O5S/c1-3-6-17-10-7-8(12(13)14)4-5-9(10)11-18(2,15)16/h4-5,7,11H,3,6H2,1-2H3
InChIKeyGUPXOWXEFMIHHE-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.76
Rot. Bonds6

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

N-(4-nitro-2-propoxyphenyl)methanesulfonamide (PubChem CID 11680642) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is N-(4-nitro-2-propoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(4-nitro-2-propoxyphenyl)methanesulfonamide
PubChem CID11680642
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC NameN-(4-nitro-2-propoxyphenyl)methanesulfonamide
SMILESCCCOc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIInChI=1S/C10H14N2O5S/c1-3-6-17-10-7-8(12(13)14)4-5-9(10)11-18(2,15)16/h4-5,7,11H,3,6H2,1-2H3
InChIKeyGUPXOWXEFMIHHE-UHFFFAOYSA-N
XLogP1.76
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(4-nitro-2-propoxyphenyl)methanesulfonamide?
The IUPAC name of N-(4-nitro-2-propoxyphenyl)methanesulfonamide (CID 11680642) is N-(4-nitro-2-propoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-(4-nitro-2-propoxyphenyl)methanesulfonamide?
The canonical SMILES for N-(4-nitro-2-propoxyphenyl)methanesulfonamide is CCCOc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O.
What is the InChIKey of N-(4-nitro-2-propoxyphenyl)methanesulfonamide?
The InChIKey is GUPXOWXEFMIHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S/c1-3-6-17-10-7-8(12(13)14)4-5-9(10)11-18(2,15)16/h4-5,7,11H,3,6H2,1-2H3.
What are the key properties of N-(4-nitro-2-propoxyphenyl)methanesulfonamide?
N-(4-nitro-2-propoxyphenyl)methanesulfonamide has a molecular weight of 274.30 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitro-2-propoxyphenyl)methanesulfonamide is sourced from PubChem (CID 11680642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).