5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide

C18H22ClN2O5S+ — CID 4104659

IUPAC5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H21ClN2O5S/c19-14-1-4-16(5-2-14)27(23,24)13-15-3-6-17(26-15)18(22)20-7-8-21-9-11-25-12-10-21/h1-6H,7-13H2,(H,20,22)/p+1
InChIKeyPYVWZSRAFBXIOQ-UHFFFAOYSA-O
MW413.90 g/mol
LogP0.55
Rot. Bonds7

About 5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide

5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide (PubChem CID 4104659) has the molecular formula C18H22ClN2O5S+ and a molecular weight of 413.90 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide
PubChem CID4104659
Molecular FormulaC18H22ClN2O5S+
Molecular Weight413.90 g/mol
Exact Mass413.09
IUPAC Name5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide
SMILESO=C(NCC[NH+]1CCOCC1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H21ClN2O5S/c19-14-1-4-16(5-2-14)27(23,24)13-15-3-6-17(26-15)18(22)20-7-8-21-9-11-25-12-10-21/h1-6H,7-13H2,(H,20,22)/p+1
InChIKeyPYVWZSRAFBXIOQ-UHFFFAOYSA-O
XLogP0.55
TPSA90.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-chlorophenyl)sulfonylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 4104667
5-(benzenesulfonylmethyl)-N-[4-(4-chlorophenoxy)butyl]furan-2-carboxamide
CID 24524461
5-[(4-bromophenyl)sulfonylmethyl]-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]furan-2-carboxamide
CID 3312100
N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide
CID 7720034
5-[(4-chlorophenyl)sulfonylmethyl]-N-(2,3-dimethylcyclohexyl)furan-2-carboxamide
CID 15995022
5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
CID 7028281
3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 6919317
5-[(4-chlorophenyl)methylsulfonylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 4084510
2-(2,4-dichlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 2634680
5-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 46857835
N-benzyl-5-[(4-bromophenyl)sulfonylmethyl]furan-2-carboxamide
CID 20859597
N-benzyl-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide
CID 20859579

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide (CID 4104659) is 5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide is O=C(NCC[NH+]1CCOCC1)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide?
The InChIKey is PYVWZSRAFBXIOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN2O5S/c19-14-1-4-16(5-2-14)27(23,24)13-15-3-6-17(26-15)18(22)20-7-8-21-9-11-25-12-10-21/h1-6H,7-13H2,(H,20,22)/p+1.
What are the key properties of 5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide?
5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide has a molecular weight of 413.90 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfonylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 4104659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).