N-(2-hexoxy-4-nitrophenyl)methanesulfonamide

C13H20N2O5S — CID 11493409

IUPACN-(2-hexoxy-4-nitrophenyl)methanesulfonamide
SMILESCCCCCCOc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIInChI=1S/C13H20N2O5S/c1-3-4-5-6-9-20-13-10-11(15(16)17)7-8-12(13)14-21(2,18)19/h7-8,10,14H,3-6,9H2,1-2H3
InChIKeyZYLWBHCVEZSQJB-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.93
Rot. Bonds9

About N-(2-hexoxy-4-nitrophenyl)methanesulfonamide

N-(2-hexoxy-4-nitrophenyl)methanesulfonamide (PubChem CID 11493409) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(2-hexoxy-4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-hexoxy-4-nitrophenyl)methanesulfonamide
PubChem CID11493409
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC NameN-(2-hexoxy-4-nitrophenyl)methanesulfonamide
SMILESCCCCCCOc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIInChI=1S/C13H20N2O5S/c1-3-4-5-6-9-20-13-10-11(15(16)17)7-8-12(13)14-21(2,18)19/h7-8,10,14H,3-6,9H2,1-2H3
InChIKeyZYLWBHCVEZSQJB-UHFFFAOYSA-N
XLogP2.93
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.93
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'}

Analyze N-(2-hexoxy-4-nitrophenyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
CID 125465341
2-decoxy-5-nitrobenzaldehyde
CID 25058968
5-nitro-2-tetradecoxyphenol
CID 19747178
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
1-(difluoromethyl)-4-nitro-2-pentoxybenzene
CID 155169972
potassium N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 23696305
sodium N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide
CID 67863952
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
1-nitro-4-octadecoxybenzene
CID 4258205

Frequently Asked Questions

What is the IUPAC name of N-(2-hexoxy-4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(2-hexoxy-4-nitrophenyl)methanesulfonamide (CID 11493409) is N-(2-hexoxy-4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(2-hexoxy-4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(2-hexoxy-4-nitrophenyl)methanesulfonamide is CCCCCCOc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O.
What is the InChIKey of N-(2-hexoxy-4-nitrophenyl)methanesulfonamide?
The InChIKey is ZYLWBHCVEZSQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-3-4-5-6-9-20-13-10-11(15(16)17)7-8-12(13)14-21(2,18)19/h7-8,10,14H,3-6,9H2,1-2H3.
What are the key properties of N-(2-hexoxy-4-nitrophenyl)methanesulfonamide?
N-(2-hexoxy-4-nitrophenyl)methanesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hexoxy-4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 11493409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).