2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid

C13H15NO5S2 — CID 81391276

IUPAC2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N[C@@H](C)c2cccs2)c1C(=O)O
InChIInChI=1S/C13H15NO5S2/c1-7(10-5-4-6-20-10)14-21(17,18)12-9(3)19-8(2)11(12)13(15)16/h4-7,14H,1-3H3,(H,15,16)/t7-/m0/s1
InChIKeyKMWNKNJEEKFMPW-ZETCQYMHSA-N
MW329.40 g/mol
LogP2.70
Rot. Bonds5

About 2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid

2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid (PubChem CID 81391276) has the molecular formula C13H15NO5S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid
PubChem CID81391276
Molecular FormulaC13H15NO5S2
Molecular Weight329.40 g/mol
Exact Mass329.04
IUPAC Name2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N[C@@H](C)c2cccs2)c1C(=O)O
InChIInChI=1S/C13H15NO5S2/c1-7(10-5-4-6-20-10)14-21(17,18)12-9(3)19-8(2)11(12)13(15)16/h4-7,14H,1-3H3,(H,15,16)/t7-/m0/s1
InChIKeyKMWNKNJEEKFMPW-ZETCQYMHSA-N
XLogP2.70
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,5,6-tetramethyl-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 43001325
2,5-dimethyl-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]furan-3-carboxylic acid
CID 104655208
2-methyl-5-[[(1R)-1-thiophen-2-ylethyl]sulfamoyl]benzoic acid
CID 81389842
4-[[(1R)-1-thiophen-2-ylethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 81399028
2-[4-[[(1R)-1-thiophen-2-ylethyl]sulfamoyl]phenyl]acetic acid
CID 81389151
4-bromo-2,6-dichloro-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 43001330
2,3,5,6-tetrafluoro-4-methoxy-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 18191910
3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid
CID 43173275
4-(aminomethyl)-2,5-dimethyl-N-(1-thiophen-2-ylpropan-2-yl)furan-3-sulfonamide
CID 106004118
5-bromo-N-(1-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 51169859
4-(bromomethyl)-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 65481983
2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid
CID 61020522

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid (CID 81391276) is 2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)N[C@@H](C)c2cccs2)c1C(=O)O.
What is the InChIKey of 2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid?
The InChIKey is KMWNKNJEEKFMPW-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15NO5S2/c1-7(10-5-4-6-20-10)14-21(17,18)12-9(3)19-8(2)11(12)13(15)16/h4-7,14H,1-3H3,(H,15,16)/t7-/m0/s1.
What are the key properties of 2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid?
2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[[(1S)-1-thiophen-2-ylethyl]sulfamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 81391276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).