N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide

C17H20ClNO2S — CID 3358106

IUPACN-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
SMILESCCCCNC(=O)c1ccc(CSCc2ccc(Cl)cc2)o1
InChIInChI=1S/C17H20ClNO2S/c1-2-3-10-19-17(20)16-9-8-15(21-16)12-22-11-13-4-6-14(18)7-5-13/h4-9H,2-3,10-12H2,1H3,(H,19,20)
InChIKeyJCPWRKBBRKXIKT-UHFFFAOYSA-N
MW337.87 g/mol
LogP4.90
Rot. Bonds8

About N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide

N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide (PubChem CID 3358106) has the molecular formula C17H20ClNO2S and a molecular weight of 337.87 g/mol. Its IUPAC name is N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
PubChem CID3358106
Molecular FormulaC17H20ClNO2S
Molecular Weight337.87 g/mol
Exact Mass337.09
IUPAC NameN-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
SMILESCCCCNC(=O)c1ccc(CSCc2ccc(Cl)cc2)o1
InChIInChI=1S/C17H20ClNO2S/c1-2-3-10-19-17(20)16-9-8-15(21-16)12-22-11-13-4-6-14(18)7-5-13/h4-9H,2-3,10-12H2,1H3,(H,19,20)
InChIKeyJCPWRKBBRKXIKT-UHFFFAOYSA-N
XLogP4.90
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 114792304
methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
CID 112778806
N-[[5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-yl]methyl]ethanamine
CID 114792502
5-(aminomethyl)-N-octylfuran-2-carboxamide
CID 115567865
5-ethyl-N-(3-iodopropyl)furan-2-carboxamide
CID 114504288
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
N-butyl-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19415847
N-benzyl-5-[(3-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 5085443
N-pentyl-5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-carboxamide
CID 42763760
N-(5-aminopentyl)-5-ethylfuran-2-carboxamide
CID 79094477
N-[[5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-yl]methyl]-2-methylpropan-2-amine
CID 114792588
N-butyl-5-sulfamoylfuran-2-carboxamide
CID 47175951

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide (CID 3358106) is N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide is CCCCNC(=O)c1ccc(CSCc2ccc(Cl)cc2)o1.
What is the InChIKey of N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide?
The InChIKey is JCPWRKBBRKXIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2S/c1-2-3-10-19-17(20)16-9-8-15(21-16)12-22-11-13-4-6-14(18)7-5-13/h4-9H,2-3,10-12H2,1H3,(H,19,20).
What are the key properties of N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide?
N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide has a molecular weight of 337.87 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 3358106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).