N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide

C17H15N3O5S2 — CID 24646804

IUPACN-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCNS(=O)(=O)c1cc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)ccc1C
InChIInChI=1S/C17H15N3O5S2/c1-10-3-4-12(9-16(10)27(24,25)18-2)19-17(21)15-8-11-7-13(20(22)23)5-6-14(11)26-15/h3-9,18H,1-2H3,(H,19,21)
InChIKeyKFNLIAHUIVCKSX-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.28
Rot. Bonds5

About N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide

N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 24646804) has the molecular formula C17H15N3O5S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID24646804
Molecular FormulaC17H15N3O5S2
Molecular Weight405.46 g/mol
Exact Mass405.05
IUPAC NameN-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCNS(=O)(=O)c1cc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)ccc1C
InChIInChI=1S/C17H15N3O5S2/c1-10-3-4-12(9-16(10)27(24,25)18-2)19-17(21)15-8-11-7-13(20(22)23)5-6-14(11)26-15/h3-9,18H,1-2H3,(H,19,21)
InChIKeyKFNLIAHUIVCKSX-UHFFFAOYSA-N
XLogP3.28
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
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'}

Analyze N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide 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

N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 9107095
5-ethyl-4-methyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 9479381
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 42150971
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152
N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 959031
N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3428402
2-(2-chloro-4-nitrophenoxy)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 8587877
N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17432330
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
2,5-dimethyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzamide
CID 9107157
N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 119506172
N-(2-fluorophenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17405213

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide (CID 24646804) is N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide is CNS(=O)(=O)c1cc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)ccc1C.
What is the InChIKey of N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is KFNLIAHUIVCKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S2/c1-10-3-4-12(9-16(10)27(24,25)18-2)19-17(21)15-8-11-7-13(20(22)23)5-6-14(11)26-15/h3-9,18H,1-2H3,(H,19,21).
What are the key properties of N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide?
N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(methylsulfamoyl)phenyl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24646804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).