N-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide

C21H20ClNO3S — CID 22554411

IUPACN-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
SMILESCc1cccc(S(=O)Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C21H20ClNO3S/c1-15-3-2-4-19(13-15)27(25)14-18-9-10-20(26-18)21(24)23-12-11-16-5-7-17(22)8-6-16/h2-10,13H,11-12,14H2,1H3,(H,23,24)
InChIKeyJUCIAYQJBUCLOB-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.52
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide

N-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide (PubChem CID 22554411) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
PubChem CID22554411
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
SMILESCc1cccc(S(=O)Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C21H20ClNO3S/c1-15-3-2-4-19(13-15)27(25)14-18-9-10-20(26-18)21(24)23-12-11-16-5-7-17(22)8-6-16/h2-10,13H,11-12,14H2,1H3,(H,23,24)
InChIKeyJUCIAYQJBUCLOB-UHFFFAOYSA-N
XLogP4.52
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide (CID 22554411) is N-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide is Cc1cccc(S(=O)Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)o2)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide?
The InChIKey is JUCIAYQJBUCLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-15-3-2-4-19(13-15)27(25)14-18-9-10-20(26-18)21(24)23-12-11-16-5-7-17(22)8-6-16/h2-10,13H,11-12,14H2,1H3,(H,23,24).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide has a molecular weight of 401.92 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide is sourced from PubChem (CID 22554411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).