5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid

C12H12ClNO5S2 — CID 60954031

IUPAC5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid
SMILESCCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H12ClNO5S2/c1-2-14(7-8-3-5-10(13)20-8)21(17,18)11-6-4-9(19-11)12(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyVCLIMWMJTSORSI-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.90
Rot. Bonds6

About 5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid

5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid (PubChem CID 60954031) has the molecular formula C12H12ClNO5S2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid
PubChem CID60954031
Molecular FormulaC12H12ClNO5S2
Molecular Weight349.82 g/mol
Exact Mass348.98
IUPAC Name5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid
SMILESCCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H12ClNO5S2/c1-2-14(7-8-3-5-10(13)20-8)21(17,18)11-6-4-9(19-11)12(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyVCLIMWMJTSORSI-UHFFFAOYSA-N
XLogP2.90
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[ethyl(pyridin-4-ylmethyl)sulfamoyl]furan-2-carboxylic acid
CID 60952354
5-[2-ethoxyethyl(ethyl)sulfamoyl]furan-2-carboxylic acid
CID 63698098
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
CID 9301903
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
CID 61126736
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylethanesulfonamide
CID 107650976
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3-methylsulfonylbenzenesulfonamide
CID 134002462
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,4-dimethoxybenzenesulfonamide
CID 9301957
2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
CID 63402190
(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-phenylethenesulfonamide
CID 9301914
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
CID 9301949
5-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]furan-2-carboxylic acid
CID 60951027
3-[(5-chlorothiophen-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
CID 60709103

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid (CID 60954031) is 5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid is CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid?
The InChIKey is VCLIMWMJTSORSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5S2/c1-2-14(7-8-3-5-10(13)20-8)21(17,18)11-6-4-9(19-11)12(15)16/h3-6H,2,7H2,1H3,(H,15,16).
What are the key properties of 5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid?
5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid has a molecular weight of 349.82 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chlorothiophen-2-yl)methyl-ethylsulfamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 60954031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).