N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide

C17H14N2O6S3 — CID 3447803

IUPACN-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1cscc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14N2O6S3/c20-19(21)16-9-5-4-6-13(16)12-27(22,23)18-15-10-26-11-17(15)28(24,25)14-7-2-1-3-8-14/h1-11,18H,12H2
InChIKeyUGBPSTLJODJZBA-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.43
Rot. Bonds7

About N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide

N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 3447803) has the molecular formula C17H14N2O6S3 and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide
PubChem CID3447803
Molecular FormulaC17H14N2O6S3
Molecular Weight438.51 g/mol
Exact Mass438.00
IUPAC NameN-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1cscc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14N2O6S3/c20-19(21)16-9-5-4-6-13(16)12-27(22,23)18-15-10-26-11-17(15)28(24,25)14-7-2-1-3-8-14/h1-11,18H,12H2
InChIKeyUGBPSTLJODJZBA-UHFFFAOYSA-N
XLogP3.43
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-hydroxyphenyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62022225
N-(4-methyl-3-pyridinyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75449066
1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide
CID 62946479
5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 86567421
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787
1-(2-chlorophenyl)-N-(2-methyl-3-nitrophenyl)methanesulfonamide
CID 17257593
N-(4-chloro-2-pyridinyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75456857
N-(2-cyano-5-methylphenyl)-1-(2-nitrophenyl)methanesulfonamide
CID 3780515
N-[4-(benzenesulfonyl)thiophen-3-yl]thiophene-2-sulfonamide
CID 4988902
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550
N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide
CID 57208524
N-(2-amino-2-ethylbutyl)-1-(2-nitrophenyl)methanesulfonamide
CID 115305942

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide (CID 3447803) is N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide is O=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1cscc1S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is UGBPSTLJODJZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6S3/c20-19(21)16-9-5-4-6-13(16)12-27(22,23)18-15-10-26-11-17(15)28(24,25)14-7-2-1-3-8-14/h1-11,18H,12H2.
What are the key properties of N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide?
N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 3447803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).