5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide

C17H18ClNO5S — CID 45147566

IUPAC5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
SMILESCc1cc(OCc2ccc(C(=O)NC3CCS(=O)(=O)C3)o2)ccc1Cl
InChIInChI=1S/C17H18ClNO5S/c1-11-8-13(2-4-15(11)18)23-9-14-3-5-16(24-14)17(20)19-12-6-7-25(21,22)10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,19,20)
InChIKeyKVSHWHLIVVEEOV-UHFFFAOYSA-N
MW383.85 g/mol
LogP2.74
Rot. Bonds5

About 5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide

5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide (PubChem CID 45147566) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is 5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
PubChem CID45147566
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Name5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
SMILESCc1cc(OCc2ccc(C(=O)NC3CCS(=O)(=O)C3)o2)ccc1Cl
InChIInChI=1S/C17H18ClNO5S/c1-11-8-13(2-4-15(11)18)23-9-14-3-5-16(24-14)17(20)19-12-6-7-25(21,22)10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,19,20)
InChIKeyKVSHWHLIVVEEOV-UHFFFAOYSA-N
XLogP2.74
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-chloro-3-methylphenoxy)methyl]-N-(2-hydroxyethyl)furan-2-carboxamide
CID 19416994
5-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 82108858
5-[(4-chloro-3-methylphenoxy)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 4605258
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 8857975
N-(4-acetylphenyl)-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide
CID 19416966
1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 75521780
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468728
5-[(4-chloro-3-methylphenoxy)methyl]-N-(2-chloro-5-nitrophenyl)furan-2-carboxamide
CID 19417030
5-[(4-chloro-3-methylphenoxy)methyl]-N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]furan-2-carboxamide
CID 110279750
N-(3,4-dichlorophenyl)-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19450784
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
4-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]benzoate
CID 4050771

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
The IUPAC name of 5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide (CID 45147566) is 5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)NC3CCS(=O)(=O)C3)o2)ccc1Cl.
What is the InChIKey of 5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
The InChIKey is KVSHWHLIVVEEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-11-8-13(2-4-15(11)18)23-9-14-3-5-16(24-14)17(20)19-12-6-7-25(21,22)10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,19,20).
What are the key properties of 5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide?
5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide has a molecular weight of 383.85 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide is sourced from PubChem (CID 45147566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).