N-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide

C17H21NO4S — CID 20859591

IUPACN-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide
SMILESCCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)o1
InChIInChI=1S/C17H21NO4S/c1-3-4-11-18-17(19)16-10-7-14(22-16)12-23(20,21)15-8-5-13(2)6-9-15/h5-10H,3-4,11-12H2,1-2H3,(H,18,19)
InChIKeyMPRNNBNMAPWFTP-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.09
Rot. Bonds7

About N-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide

N-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide (PubChem CID 20859591) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide
PubChem CID20859591
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC NameN-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide
SMILESCCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)o1
InChIInChI=1S/C17H21NO4S/c1-3-4-11-18-17(19)16-10-7-14(22-16)12-23(20,21)15-8-5-13(2)6-9-15/h5-10H,3-4,11-12H2,1-2H3,(H,18,19)
InChIKeyMPRNNBNMAPWFTP-UHFFFAOYSA-N
XLogP3.09
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide?
The IUPAC name of N-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide (CID 20859591) is N-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide?
The canonical SMILES for N-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide is CCCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)o1.
What is the InChIKey of N-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide?
The InChIKey is MPRNNBNMAPWFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-3-4-11-18-17(19)16-10-7-14(22-16)12-23(20,21)15-8-5-13(2)6-9-15/h5-10H,3-4,11-12H2,1-2H3,(H,18,19).
What are the key properties of N-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide?
N-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide has a molecular weight of 335.43 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide is sourced from PubChem (CID 20859591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).