N-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide

C21H28N2O5S — CID 55973655

IUPACN-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)c(C)c1
InChIInChI=1S/C21H28N2O5S/c1-4-5-12-27-17-8-9-18(15(2)13-17)22-21(24)19-14-20(16(3)28-19)29(25,26)23-10-6-7-11-23/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,22,24)
InChIKeyBNTCBQYWDRFQRW-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.11
Rot. Bonds8

About N-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide

N-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide (PubChem CID 55973655) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
PubChem CID55973655
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC NameN-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)c(C)c1
InChIInChI=1S/C21H28N2O5S/c1-4-5-12-27-17-8-9-18(15(2)13-17)22-21(24)19-14-20(16(3)28-19)29(25,26)23-10-6-7-11-23/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,22,24)
InChIKeyBNTCBQYWDRFQRW-UHFFFAOYSA-N
XLogP4.11
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butoxy-2-methylphenyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55977241
5-methyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55965207
5-methyl-N-naphthalen-2-yl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 78883946
5-methyl-N-[(4-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55761698
N-[(3-methoxy-4-propoxyphenyl)methyl]-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55760762
N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55754658
2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]butanoic acid
CID 119223538
5-methyl-4-pyrrolidin-1-ylsulfonyl-N-[2-(triazol-1-yl)phenyl]furan-2-carboxamide
CID 112835204
N-(2-butoxy-5-methoxyphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 55675453
tert-butyl N-(4-butoxy-2-methylphenyl)carbamate
CID 140675962
1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 60554085
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 51955734

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide?
The IUPAC name of N-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide (CID 55973655) is N-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide.
What is the SMILES notation for N-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide?
The canonical SMILES for N-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide is CCCCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)c(C)c1.
What is the InChIKey of N-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide?
The InChIKey is BNTCBQYWDRFQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-4-5-12-27-17-8-9-18(15(2)13-17)22-21(24)19-14-20(16(3)28-19)29(25,26)23-10-6-7-11-23/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,22,24).
What are the key properties of N-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide?
N-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-2-methylphenyl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide is sourced from PubChem (CID 55973655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).