1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid

C14H21NO4S2 — CID 61454521

IUPAC1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)NC2(C(=O)O)CCC(C)CC2)s1
InChIInChI=1S/C14H21NO4S2/c1-3-11-4-5-12(20-11)21(18,19)15-14(13(16)17)8-6-10(2)7-9-14/h4-5,10,15H,3,6-9H2,1-2H3,(H,16,17)
InChIKeyWSDZYHYGUJBQBF-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.62
Rot. Bonds5

About 1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid

1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 61454521) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID61454521
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)NC2(C(=O)O)CCC(C)CC2)s1
InChIInChI=1S/C14H21NO4S2/c1-3-11-4-5-12(20-11)21(18,19)15-14(13(16)17)8-6-10(2)7-9-14/h4-5,10,15H,3,6-9H2,1-2H3,(H,16,17)
InChIKeyWSDZYHYGUJBQBF-UHFFFAOYSA-N
XLogP2.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid (CID 61454521) is 1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid is CCc1ccc(S(=O)(=O)NC2(C(=O)O)CCC(C)CC2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is WSDZYHYGUJBQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-3-11-4-5-12(20-11)21(18,19)15-14(13(16)17)8-6-10(2)7-9-14/h4-5,10,15H,3,6-9H2,1-2H3,(H,16,17).
What are the key properties of 1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid?
1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61454521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).