4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid

C13H19NO4S2 — CID 115441094

IUPAC4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNS(=O)(=O)c2cccs2)(C(=O)O)CC1
InChIInChI=1S/C13H19NO4S2/c1-10-4-6-13(7-5-10,12(15)16)9-14-20(17,18)11-3-2-8-19-11/h2-3,8,10,14H,4-7,9H2,1H3,(H,15,16)
InChIKeyCTOOPQPZGCTTGY-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.31
Rot. Bonds5

About 4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid

4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 115441094) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID115441094
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNS(=O)(=O)c2cccs2)(C(=O)O)CC1
InChIInChI=1S/C13H19NO4S2/c1-10-4-6-13(7-5-10,12(15)16)9-14-20(17,18)11-3-2-8-19-11/h2-3,8,10,14H,4-7,9H2,1H3,(H,15,16)
InChIKeyCTOOPQPZGCTTGY-UHFFFAOYSA-N
XLogP2.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 65394284
4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115441078
4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 104709737
1-[(cyclopropylsulfonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441060
3-methyl-1-(thiophen-2-ylsulfonylamino)cyclohexane-1-carboxylic acid
CID 61291839
N-[(1-phenylcyclopropyl)methyl]thiophene-2-sulfonamide
CID 42269285
4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid
CID 120542107
N-[[1-(chloromethyl)cyclopentyl]methyl]thiophene-2-sulfonamide
CID 115365134
2-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120545878
N-(3-methylcyclopentyl)-3-(thiophen-2-ylsulfonylamino)propanamide
CID 114550202
1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440842
4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 114806894

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid (CID 115441094) is 4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid is CC1CCC(CNS(=O)(=O)c2cccs2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CTOOPQPZGCTTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-10-4-6-13(7-5-10,12(15)16)9-14-20(17,18)11-3-2-8-19-11/h2-3,8,10,14H,4-7,9H2,1H3,(H,15,16).
What are the key properties of 4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115441094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).