N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide

C17H18F2N2O4S2 — CID 75400886

IUPACN-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1C(F)F
InChIInChI=1S/C17H18F2N2O4S2/c1-27(24,25)14-5-4-12(9-13(14)16(18)19)21-15(22)3-2-7-20-17(23)11-6-8-26-10-11/h4-6,8-10,16H,2-3,7H2,1H3,(H,20,23)(H,21,22)
InChIKeyZRXBLZMUZSZQQJ-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.24
Rot. Bonds8

About N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 75400886) has the molecular formula C17H18F2N2O4S2 and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID75400886
Molecular FormulaC17H18F2N2O4S2
Molecular Weight416.47 g/mol
Exact Mass416.07
IUPAC NameN-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1C(F)F
InChIInChI=1S/C17H18F2N2O4S2/c1-27(24,25)14-5-4-12(9-13(14)16(18)19)21-15(22)3-2-7-20-17(23)11-6-8-26-10-11/h4-6,8-10,16H,2-3,7H2,1H3,(H,20,23)(H,21,22)
InChIKeyZRXBLZMUZSZQQJ-UHFFFAOYSA-N
XLogP3.24
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888
N-[4-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676
N-[4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 167848019
N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191802
N-[4-(3-fluoro-4-pyrrolidin-1-ylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 55889409
N-[3-(4-acetamidoanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 30266946
N-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 26702247
N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide
CID 55566722
2-[4-(thiophene-3-carbonylamino)butanoylamino]butanoic acid
CID 119224156
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 110887400
N-[4-[2-(ethylamino)ethylamino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
CID 119506031
N-[4-(3-hydroxybutylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 111429071

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide (CID 75400886) is N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide is CS(=O)(=O)c1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1C(F)F.
What is the InChIKey of N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is ZRXBLZMUZSZQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O4S2/c1-27(24,25)14-5-4-12(9-13(14)16(18)19)21-15(22)3-2-7-20-17(23)11-6-8-26-10-11/h4-6,8-10,16H,2-3,7H2,1H3,(H,20,23)(H,21,22).
What are the key properties of N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 416.47 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 75400886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).