N-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide

C21H23N3O6S — CID 24683473

IUPACN-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCNC(=O)c2ccco2)Cc2ccco2)cc1
InChIInChI=1S/C21H23N3O6S/c1-16-6-8-18(9-7-16)31(27,28)24(14-17-4-2-12-29-17)15-20(25)22-10-11-23-21(26)19-5-3-13-30-19/h2-9,12-13H,10-11,14-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyNWGDZZCEAQCPAM-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.92
Rot. Bonds10

About N-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide

N-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide (PubChem CID 24683473) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide
PubChem CID24683473
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC NameN-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCNC(=O)c2ccco2)Cc2ccco2)cc1
InChIInChI=1S/C21H23N3O6S/c1-16-6-8-18(9-7-16)31(27,28)24(14-17-4-2-12-29-17)15-20(25)22-10-11-23-21(26)19-5-3-13-30-19/h2-9,12-13H,10-11,14-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyNWGDZZCEAQCPAM-UHFFFAOYSA-N
XLogP1.92
TPSA121.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]-N-(3-phenylmethoxypropyl)acetamide
CID 24682599
N-(4-tert-butylphenyl)-2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetamide
CID 2415373
2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 7999685
N-(5-fluoro-2-methylphenyl)-2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetamide
CID 9211703
2-[(6-chloro-3-pyridinyl)sulfonyl-(furan-2-ylmethyl)amino]-N-[(4-methylphenyl)methyl]acetamide
CID 24653336
2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]-N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]acetamide
CID 86819602
2-[benzenesulfonyl(benzyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 1141916
2-[furan-2-ylmethyl-(3-methylphenyl)sulfonylamino]-N-(4-methylphenyl)acetamide
CID 4787933
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-butylacetamide
CID 126067032
N-(2-hydroxyethyl)-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126012468
2-[(4-acetamidophenyl)sulfonyl-(furan-2-ylmethyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 16545241
N-[2-[3-(4-methylphenyl)propanoylamino]ethyl]furan-2-carboxamide
CID 43049335

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide (CID 24683473) is N-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCNC(=O)c2ccco2)Cc2ccco2)cc1.
What is the InChIKey of N-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is NWGDZZCEAQCPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-16-6-8-18(9-7-16)31(27,28)24(14-17-4-2-12-29-17)15-20(25)22-10-11-23-21(26)19-5-3-13-30-19/h2-9,12-13H,10-11,14-15H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 24683473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).