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

C18H20N2O7S — CID 9380986

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(OCC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O7S/c1-13-9-15(4-5-17(13)20(22)23)27-11-18(21)19(10-16-3-2-7-26-16)14-6-8-28(24,25)12-14/h2-5,7,9,14H,6,8,10-12H2,1H3/t14-/m0/s1
InChIKeyCFTJQILEOMTIQZ-AWEZNQCLSA-N
MW408.43 g/mol
LogP2.09
Rot. Bonds7

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

N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide (PubChem CID 9380986) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
PubChem CID9380986
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(OCC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O7S/c1-13-9-15(4-5-17(13)20(22)23)27-11-18(21)19(10-16-3-2-7-26-16)14-6-8-28(24,25)12-14/h2-5,7,9,14H,6,8,10-12H2,1H3/t14-/m0/s1
InChIKeyCFTJQILEOMTIQZ-AWEZNQCLSA-N
XLogP2.09
TPSA119.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
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

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-ethoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 40953097
3-(2,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 8501498
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
CID 3361080
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 18817879
4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide
CID 2471363
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide
CID 3342959
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 7560807
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 18818107
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 40643273
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 6601102
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide (CID 9380986) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide is Cc1cc(OCC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide?
The InChIKey is CFTJQILEOMTIQZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-13-9-15(4-5-17(13)20(22)23)27-11-18(21)19(10-16-3-2-7-26-16)14-6-8-28(24,25)12-14/h2-5,7,9,14H,6,8,10-12H2,1H3/t14-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide has a molecular weight of 408.43 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 9380986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).