N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide

C20H17N3O5S — CID 18904507

IUPACN-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C20H17N3O5S/c1-13-7-8-15(23(26)27)11-17(13)22-19(24)12-29-16-5-2-4-14(10-16)21-20(25)18-6-3-9-28-18/h2-11H,12H2,1H3,(H,21,25)(H,22,24)
InChIKeyMTWAKSTVOQPQIA-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.48
Rot. Bonds7

About N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide

N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 18904507) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
PubChem CID18904507
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC NameN-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C20H17N3O5S/c1-13-7-8-15(23(26)27)11-17(13)22-19(24)12-29-16-5-2-4-14(10-16)21-20(25)18-6-3-9-28-18/h2-11H,12H2,1H3,(H,21,25)(H,22,24)
InChIKeyMTWAKSTVOQPQIA-UHFFFAOYSA-N
XLogP4.48
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.48
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'}

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Related Compounds

N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906235
4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896527
N-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904484
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905346
N-[4-methyl-3-[(3-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 17313945
N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904471
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
N-[3-[(2-phenylsulfanylacetyl)amino]phenyl]furan-2-carboxamide
CID 1093492
2-methyl-N-[4-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22780298
2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895950
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7228803
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide (CID 18904507) is N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1cccc(NC(=O)c2ccco2)c1.
What is the InChIKey of N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide?
The InChIKey is MTWAKSTVOQPQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-13-7-8-15(23(26)27)11-17(13)22-19(24)12-29-16-5-2-4-14(10-16)21-20(25)18-6-3-9-28-18/h2-11H,12H2,1H3,(H,21,25)(H,22,24).
What are the key properties of N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide?
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 18904507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).