2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide

C12H11BrN2O3S2 — CID 65482182

IUPAC2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide
SMILESNC(=O)c1ccsc1NS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C12H11BrN2O3S2/c13-7-8-1-3-9(4-2-8)20(17,18)15-12-10(11(14)16)5-6-19-12/h1-6,15H,7H2,(H2,14,16)
InChIKeyYJBPPSASBPIKTC-UHFFFAOYSA-N
MW375.27 g/mol
LogP2.54
Rot. Bonds5

About 2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide

2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide (PubChem CID 65482182) has the molecular formula C12H11BrN2O3S2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide
PubChem CID65482182
Molecular FormulaC12H11BrN2O3S2
Molecular Weight375.27 g/mol
Exact Mass373.94
IUPAC Name2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide
SMILESNC(=O)c1ccsc1NS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C12H11BrN2O3S2/c13-7-8-1-3-9(4-2-8)20(17,18)15-12-10(11(14)16)5-6-19-12/h1-6,15H,7H2,(H2,14,16)
InChIKeyYJBPPSASBPIKTC-UHFFFAOYSA-N
XLogP2.54
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)sulfonylamino]thiophene-3-carboxylic acid
CID 16778282
4-[(3-carbamoylthiophen-2-yl)sulfamoyl]butanoic acid
CID 43627362
2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea
CID 83115023
2-(ethylamino)thiophene-3-carboxamide
CID 63089344
2-[(2-aminoacetyl)amino]thiophene-3-carboxamide
CID 60641622
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate
CID 65480230
4-(bromomethyl)-N-(4-bromophenyl)benzenesulfonamide
CID 65480206
4-bromo-N-[4-(bromomethyl)phenyl]benzenesulfonamide
CID 113271541
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 4844460
2-[[2-(4-nitrophenyl)acetyl]amino]thiophene-3-carboxamide
CID 1246796
ethyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]thiophene-3-carboxylate
CID 61053004
N-[4-(bromomethyl)phenyl]-4-fluorobenzenesulfonamide
CID 18629013

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide?
The IUPAC name of 2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide (CID 65482182) is 2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide is NC(=O)c1ccsc1NS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide?
The InChIKey is YJBPPSASBPIKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S2/c13-7-8-1-3-9(4-2-8)20(17,18)15-12-10(11(14)16)5-6-19-12/h1-6,15H,7H2,(H2,14,16).
What are the key properties of 2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide?
2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide has a molecular weight of 375.27 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)phenyl]sulfonylamino]thiophene-3-carboxamide is sourced from PubChem (CID 65482182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).