5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide

C21H20BrNO4S2 — CID 5123644

IUPAC5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide
SMILESCSc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C21H20BrNO4S2/c1-28-18-7-2-15(3-8-18)12-13-23-21(24)20-11-6-17(27-20)14-29(25,26)19-9-4-16(22)5-10-19/h2-11H,12-14H2,1H3,(H,23,24)
InChIKeyRLVKSPAMNUUWBC-UHFFFAOYSA-N
MW494.43 g/mol
LogP4.71
Rot. Bonds8

About 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide

5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide (PubChem CID 5123644) has the molecular formula C21H20BrNO4S2 and a molecular weight of 494.43 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide
PubChem CID5123644
Molecular FormulaC21H20BrNO4S2
Molecular Weight494.43 g/mol
Exact Mass493.00
IUPAC Name5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide
SMILESCSc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C21H20BrNO4S2/c1-28-18-7-2-15(3-8-18)12-13-23-21(24)20-11-6-17(27-20)14-29(25,26)19-9-4-16(22)5-10-19/h2-11H,12-14H2,1H3,(H,23,24)
InChIKeyRLVKSPAMNUUWBC-UHFFFAOYSA-N
XLogP4.71
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide (CID 5123644) is 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide is CSc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)cc1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide?
The InChIKey is RLVKSPAMNUUWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO4S2/c1-28-18-7-2-15(3-8-18)12-13-23-21(24)20-11-6-17(27-20)14-29(25,26)19-9-4-16(22)5-10-19/h2-11H,12-14H2,1H3,(H,23,24).
What are the key properties of 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide?
5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide has a molecular weight of 494.43 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(4-methylsulfanylphenyl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 5123644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).