1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid

C17H25NO4S — CID 18679392

IUPAC1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C17H25NO4S/c1-16(2,3)13-7-9-14(10-8-13)23(21,22)18-17(15(19)20)11-5-4-6-12-17/h7-10,18H,4-6,11-12H2,1-3H3,(H,19,20)
InChIKeyNFQLNZWUUMJXOS-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.05
Rot. Bonds4

About 1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid

1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 18679392) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID18679392
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC2(C(=O)O)CCCCC2)cc1
InChIInChI=1S/C17H25NO4S/c1-16(2,3)13-7-9-14(10-8-13)23(21,22)18-17(15(19)20)11-5-4-6-12-17/h7-10,18H,4-6,11-12H2,1-3H3,(H,19,20)
InChIKeyNFQLNZWUUMJXOS-UHFFFAOYSA-N
XLogP3.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 18679392) is 1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)NC2(C(=O)O)CCCCC2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is NFQLNZWUUMJXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-16(2,3)13-7-9-14(10-8-13)23(21,22)18-17(15(19)20)11-5-4-6-12-17/h7-10,18H,4-6,11-12H2,1-3H3,(H,19,20).
What are the key properties of 1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 339.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18679392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).