N-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide

C15H12N2O5S2 — CID 19073292

IUPACN-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccc2sccc2c1
InChIInChI=1S/C15H12N2O5S2/c1-24(20,21)16-13-4-2-11(17(18)19)9-14(13)22-12-3-5-15-10(8-12)6-7-23-15/h2-9,16H,1H3
InChIKeyPYNQWBYGGAJCDZ-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.97
Rot. Bonds5

About N-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide

N-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide (PubChem CID 19073292) has the molecular formula C15H12N2O5S2 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide
PubChem CID19073292
Molecular FormulaC15H12N2O5S2
Molecular Weight364.40 g/mol
Exact Mass364.02
IUPAC NameN-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccc2sccc2c1
InChIInChI=1S/C15H12N2O5S2/c1-24(20,21)16-13-4-2-11(17(18)19)9-14(13)22-12-3-5-15-10(8-12)6-7-23-15/h2-9,16H,1H3
InChIKeyPYNQWBYGGAJCDZ-UHFFFAOYSA-N
XLogP3.97
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.97
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

potassium N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 23696305
2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 11329271
N-(4-nitro-2-phenoxyphenyl)sulfamoyl iodide
CID 142985344
N-(2-hexoxy-4-nitrophenyl)methanesulfonamide
CID 11493409
N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide
CID 14771311
sodium N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide
CID 67863952
N-methyl-4-nitro-2-phenoxyaniline
CID 149465718
N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
CID 43687790
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
N-(4-ethoxy-2-nitrophenyl)methanesulfonamide
CID 60640247
2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide
CID 158974603

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide?
The IUPAC name of N-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide (CID 19073292) is N-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide?
The canonical SMILES for N-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccc2sccc2c1.
What is the InChIKey of N-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide?
The InChIKey is PYNQWBYGGAJCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S2/c1-24(20,21)16-13-4-2-11(17(18)19)9-14(13)22-12-3-5-15-10(8-12)6-7-23-15/h2-9,16H,1H3.
What are the key properties of N-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide?
N-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide has a molecular weight of 364.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide is sourced from PubChem (CID 19073292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).