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

C17H20ClNO2S — CID 3616502

IUPACN-butan-2-yl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
SMILESCCC(C)NC(=O)c1ccc(CSCc2ccc(Cl)cc2)o1
InChIInChI=1S/C17H20ClNO2S/c1-3-12(2)19-17(20)16-9-8-15(21-16)11-22-10-13-4-6-14(18)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,19,20)
InChIKeyDPHPSUIKXLKJBO-UHFFFAOYSA-N
MW337.87 g/mol
LogP4.89
Rot. Bonds7

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

N-butan-2-yl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide (PubChem CID 3616502) has the molecular formula C17H20ClNO2S and a molecular weight of 337.87 g/mol. Its IUPAC name is N-butan-2-yl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
PubChem CID3616502
Molecular FormulaC17H20ClNO2S
Molecular Weight337.87 g/mol
Exact Mass337.09
IUPAC NameN-butan-2-yl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide
SMILESCCC(C)NC(=O)c1ccc(CSCc2ccc(Cl)cc2)o1
InChIInChI=1S/C17H20ClNO2S/c1-3-12(2)19-17(20)16-9-8-15(21-16)11-22-10-13-4-6-14(18)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,19,20)
InChIKeyDPHPSUIKXLKJBO-UHFFFAOYSA-N
XLogP4.89
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide?
The IUPAC name of N-butan-2-yl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide (CID 3616502) is N-butan-2-yl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-butan-2-yl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide?
The canonical SMILES for N-butan-2-yl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide is CCC(C)NC(=O)c1ccc(CSCc2ccc(Cl)cc2)o1.
What is the InChIKey of N-butan-2-yl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide?
The InChIKey is DPHPSUIKXLKJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2S/c1-3-12(2)19-17(20)16-9-8-15(21-16)11-22-10-13-4-6-14(18)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,19,20).
What are the key properties of N-butan-2-yl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide?
N-butan-2-yl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide has a molecular weight of 337.87 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 3616502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).