N-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide

C21H22N2O3S — CID 170977107

IUPACN-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide
SMILESCOc1ccc(NSc2cc(C)ccc2NC(=O)c2cc(C)oc2C)cc1
InChIInChI=1S/C21H22N2O3S/c1-13-5-10-19(22-21(24)18-12-14(2)26-15(18)3)20(11-13)27-23-16-6-8-17(25-4)9-7-16/h5-12,23H,1-4H3,(H,22,24)
InChIKeyQDKDQYSEVGJZAR-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.58
Rot. Bonds6

About N-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide

N-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 170977107) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide
PubChem CID170977107
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide
SMILESCOc1ccc(NSc2cc(C)ccc2NC(=O)c2cc(C)oc2C)cc1
InChIInChI=1S/C21H22N2O3S/c1-13-5-10-19(22-21(24)18-12-14(2)26-15(18)3)20(11-13)27-23-16-6-8-17(25-4)9-7-16/h5-12,23H,1-4H3,(H,22,24)
InChIKeyQDKDQYSEVGJZAR-UHFFFAOYSA-N
XLogP5.58
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-methoxyphenyl)-2,5-dimethylfuran-3-carboxamide
CID 16790725
N-[3-methoxy-4-(3-methylbutanoylamino)phenyl]-2,5-dimethylfuran-3-carboxamide
CID 131890754
N-(2-methoxypyrimidin-5-yl)-2,5-dimethylfuran-3-carboxamide
CID 122301541
N-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylfuran-3-carboxamide
CID 17172995
2,5-dimethyl-N-(2-propan-2-yloxyphenyl)furan-3-carboxamide
CID 39000210
2,5-dimethyl-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]furan-3-carboxamide
CID 9467401
N-(2-amino-4-methylphenyl)-2-fluoro-4-methoxybenzamide
CID 102881866
N-(2-amino-4-methylphenyl)-2-hydroxy-4-methoxybenzamide
CID 43259027
2,5-dimethyl-N-(5-methyl-2-pyridinyl)furan-3-carboxamide
CID 18106811
[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 2,5-dimethylfuran-3-carboxylate
CID 24557435
N-(2,5-dimethylphenyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 29169048
N-(2-hydroxy-4-methylphenyl)-2,5-dimethoxybenzamide
CID 18108995

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide (CID 170977107) is N-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide is COc1ccc(NSc2cc(C)ccc2NC(=O)c2cc(C)oc2C)cc1.
What is the InChIKey of N-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is QDKDQYSEVGJZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-5-10-19(22-21(24)18-12-14(2)26-15(18)3)20(11-13)27-23-16-6-8-17(25-4)9-7-16/h5-12,23H,1-4H3,(H,22,24).
What are the key properties of N-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide?
N-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyanilino)sulfanyl-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 170977107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).