N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide

C26H22ClNO3S — CID 19463234

IUPACN-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
SMILESCc1cc(C)cc(OCc2ccc(C(=O)Nc3ccccc3Sc3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C26H22ClNO3S/c1-17-13-18(2)15-21(14-17)30-16-20-9-12-24(31-20)26(29)28-23-5-3-4-6-25(23)32-22-10-7-19(27)8-11-22/h3-15H,16H2,1-2H3,(H,28,29)
InChIKeyPKVWAESEGLSAEQ-UHFFFAOYSA-N
MW463.99 g/mol
LogP7.53
Rot. Bonds7

About N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide

N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19463234) has the molecular formula C26H22ClNO3S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
PubChem CID19463234
Molecular FormulaC26H22ClNO3S
Molecular Weight463.99 g/mol
Exact Mass463.10
IUPAC NameN-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
SMILESCc1cc(C)cc(OCc2ccc(C(=O)Nc3ccccc3Sc3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C26H22ClNO3S/c1-17-13-18(2)15-21(14-17)30-16-20-9-12-24(31-20)26(29)28-23-5-3-4-6-25(23)32-22-10-7-19(27)8-11-22/h3-15H,16H2,1-2H3,(H,28,29)
InChIKeyPKVWAESEGLSAEQ-UHFFFAOYSA-N
XLogP7.53
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19451074
5-[(3-methylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide
CID 19465579
N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19456610
5-[(3,4-dimethylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide
CID 19450775
5-[(4-butan-2-ylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)furan-2-carboxamide
CID 19450441
N-(2,4-dichlorophenyl)-5-[(4-methylphenoxy)methyl]furan-2-carboxamide
CID 18830642
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19463228
5-[(3,5-dimethylphenoxy)methyl]-N-(4-phenylphenyl)furan-2-carboxamide
CID 19463303
N-(4-acetamidophenyl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19463236
N-(2-fluoro-5-methylphenyl)-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19467243
N-(2-chlorophenyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 7679417
5-[(3-chlorophenoxy)methyl]-N-(2-chlorophenyl)furan-2-carboxamide
CID 35526540

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide (CID 19463234) is N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide is Cc1cc(C)cc(OCc2ccc(C(=O)Nc3ccccc3Sc3ccc(Cl)cc3)o2)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?
The InChIKey is PKVWAESEGLSAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3S/c1-17-13-18(2)15-21(14-17)30-16-20-9-12-24(31-20)26(29)28-23-5-3-4-6-25(23)32-22-10-7-19(27)8-11-22/h3-15H,16H2,1-2H3,(H,28,29).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?
N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 463.99 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19463234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).