N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide

C22H21ClN2O5S — CID 18904419

IUPACN-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccco3)c2)cc1Cl
InChIInChI=1S/C22H21ClN2O5S/c1-13(21(26)25-17-11-16(23)19(28-2)12-20(17)29-3)31-15-7-4-6-14(10-15)24-22(27)18-8-5-9-30-18/h4-13H,1-3H3,(H,24,27)(H,25,26)
InChIKeyOBGLKAILNCDMFJ-UHFFFAOYSA-N
MW460.94 g/mol
LogP5.32
Rot. Bonds8

About N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide

N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 18904419) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
PubChem CID18904419
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC NameN-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccco3)c2)cc1Cl
InChIInChI=1S/C22H21ClN2O5S/c1-13(21(26)25-17-11-16(23)19(28-2)12-20(17)29-3)31-15-7-4-6-14(10-15)24-22(27)18-8-5-9-30-18/h4-13H,1-3H3,(H,24,27)(H,25,26)
InChIKeyOBGLKAILNCDMFJ-UHFFFAOYSA-N
XLogP5.32
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18904422
N-[3-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18913138
N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18913147
2,4-dichloro-N-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18902141
N-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902664
N-[3-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18899862
N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306780
N-[4-[(3-chlorophenyl)carbamoylamino]-2,5-dimethoxyphenyl]furan-2-carboxamide
CID 648612
N-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907849
N-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18913151
N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904059
2-(3-acetamidophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
CID 18900966

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide (CID 18904419) is N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide is COc1cc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccco3)c2)cc1Cl.
What is the InChIKey of N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide?
The InChIKey is OBGLKAILNCDMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-13(21(26)25-17-11-16(23)19(28-2)12-20(17)29-3)31-15-7-4-6-14(10-15)24-22(27)18-8-5-9-30-18/h4-13H,1-3H3,(H,24,27)(H,25,26).
What are the key properties of N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide?
N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 460.94 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 18904419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).