2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide

C18H21N3O6S — CID 42921555

IUPAC2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CN(Cc2ccco2)C2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O6S/c1-13-4-5-16(17(9-13)21(23)24)19-18(22)11-20(10-15-3-2-7-27-15)14-6-8-28(25,26)12-14/h2-5,7,9,14H,6,8,10-12H2,1H3,(H,19,22)
InChIKeyJFUDWUDLQVLIGS-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.12
Rot. Bonds7

About 2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide

2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 42921555) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID42921555
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CN(Cc2ccco2)C2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O6S/c1-13-4-5-16(17(9-13)21(23)24)19-18(22)11-20(10-15-3-2-7-27-15)14-6-8-28(25,26)12-14/h2-5,7,9,14H,6,8,10-12H2,1H3,(H,19,22)
InChIKeyJFUDWUDLQVLIGS-UHFFFAOYSA-N
XLogP2.12
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)acetamide
CID 25479249
2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(methylcarbamoyl)acetamide
CID 94016788
N-cyclopentyl-2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]acetamide
CID 38370943
2-[cyclopropyl(furan-2-ylmethyl)amino]-N-(2-methyl-6-nitrophenyl)acetamide
CID 47077887
2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 18142864
2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(2-phenylpropyl)acetamide
CID 18142870
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
CID 9380986
2-[bis(furan-2-ylmethyl)amino]-N-(4-chloro-2-nitrophenyl)acetamide
CID 8841188
2-[cyclopropyl(1-cyclopropylethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide
CID 46444137
N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-N'-(4-methyl-2-nitrophenyl)oxamide
CID 16887318
3-(2,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 8501498
2-[cyclopentyl(furan-2-ylmethyl)amino]-N-(2-phenylphenyl)acetamide
CID 55837830

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide (CID 42921555) is 2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide is Cc1ccc(NC(=O)CN(Cc2ccco2)C2CCS(=O)(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide?
The InChIKey is JFUDWUDLQVLIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-13-4-5-16(17(9-13)21(23)24)19-18(22)11-20(10-15-3-2-7-27-15)14-6-8-28(25,26)12-14/h2-5,7,9,14H,6,8,10-12H2,1H3,(H,19,22).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide?
2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 407.45 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 42921555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).