4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid

C13H19NO5S2 — CID 63618172

IUPAC4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCC1CCC(CO)(NS(=O)(=O)c2csc(C(=O)O)c2)CC1
InChIInChI=1S/C13H19NO5S2/c1-9-2-4-13(8-15,5-3-9)14-21(18,19)10-6-11(12(16)17)20-7-10/h6-7,9,14-15H,2-5,8H2,1H3,(H,16,17)
InChIKeyXNXSPVNSHMOEBB-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.67
Rot. Bonds5

About 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid

4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 63618172) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid
PubChem CID63618172
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCC1CCC(CO)(NS(=O)(=O)c2csc(C(=O)O)c2)CC1
InChIInChI=1S/C13H19NO5S2/c1-9-2-4-13(8-15,5-3-9)14-21(18,19)10-6-11(12(16)17)20-7-10/h6-7,9,14-15H,2-5,8H2,1H3,(H,16,17)
InChIKeyXNXSPVNSHMOEBB-UHFFFAOYSA-N
XLogP1.67
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]pyrimidine-5-sulfonamide
CID 62552865
3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide
CID 62525829
3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide
CID 62525308
4-[(3-hydroxy-2-methyloxolan-3-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106099858
4-[[(1S,2S)-2-methylcyclopropyl]methylsulfamoyl]thiophene-2-carboxylic acid
CID 97313462
4-[(2,4-dimethylcyclohexyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63993923
2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-5-methylbenzenesulfonamide
CID 62525307
N-[1-(hydroxymethyl)-4-methylcyclohexyl]ethanesulfonamide
CID 62526005
4-(hydrazinesulfonyl)thiophene-2-carboxylic acid
CID 12704290
5-amino-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylbenzenesulfonamide
CID 62526556
1-cyclopropyl-N-[1-(hydroxymethyl)-4-methylcyclohexyl]methanesulfonamide
CID 64987572
4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide
CID 62526692

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid (CID 63618172) is 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid is CC1CCC(CO)(NS(=O)(=O)c2csc(C(=O)O)c2)CC1.
What is the InChIKey of 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is XNXSPVNSHMOEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-9-2-4-13(8-15,5-3-9)14-21(18,19)10-6-11(12(16)17)20-7-10/h6-7,9,14-15H,2-5,8H2,1H3,(H,16,17).
What are the key properties of 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid?
4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)-4-methylcyclohexyl]sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63618172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).