4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid

C16H16Cl2N2O4S — CID 90786256

IUPAC4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NS(=O)(=O)c2ccc3c(Cl)cnc(Cl)c3c2)CC1
InChIInChI=1S/C16H16Cl2N2O4S/c17-14-8-19-15(18)13-7-11(5-6-12(13)14)25(23,24)20-10-3-1-9(2-4-10)16(21)22/h5-10,20H,1-4H2,(H,21,22)
InChIKeyWAVDJDKQAGCXAH-UHFFFAOYSA-N
MW403.29 g/mol
LogP3.46
Rot. Bonds4

About 4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid

4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 90786256) has the molecular formula C16H16Cl2N2O4S and a molecular weight of 403.29 g/mol. Its IUPAC name is 4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID90786256
Molecular FormulaC16H16Cl2N2O4S
Molecular Weight403.29 g/mol
Exact Mass402.02
IUPAC Name4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NS(=O)(=O)c2ccc3c(Cl)cnc(Cl)c3c2)CC1
InChIInChI=1S/C16H16Cl2N2O4S/c17-14-8-19-15(18)13-7-11(5-6-12(13)14)25(23,24)20-10-3-1-9(2-4-10)16(21)22/h5-10,20H,1-4H2,(H,21,22)
InChIKeyWAVDJDKQAGCXAH-UHFFFAOYSA-N
XLogP3.46
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

6-(4-(2-((4-Chlorobenzene-1-sulfonyl)amino)ethyl)phenyl)-6-(pyridin-3-yl)hexanoic acid
CID 3077003
Substituted glycine deriv. 29
CID 9802514
Substituted glycine deriv. 28
CID 9822928
Substituted glycine deriv. 22
CID 16657876
Substituted glycine deriv. 23
CID 16657879
Cyclic deriv. 35
CID 16658183
8-(Naphthalene-2-sulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10367365
8-[(4-Chlorophenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride
CID 45262138
7-(p-Chlorophenylsulfonamido)-6-(3-pyridyl)-heptanoic acid hydrochloride
CID 45262174
9-[(4-Chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid;hydrochloride
CID 45262201
7-{4-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-phenyl}-7-pyridin-3-yl-heptanoic acid
CID 10345903
3-[4-[1-[(4-Chlorophenyl)sulfonylamino]-5-pyridin-3-ylpentan-2-yl]phenyl]propanoic acid
CID 6918300

Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 90786256) is 4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NS(=O)(=O)c2ccc3c(Cl)cnc(Cl)c3c2)CC1.
What is the InChIKey of 4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is WAVDJDKQAGCXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O4S/c17-14-8-19-15(18)13-7-11(5-6-12(13)14)25(23,24)20-10-3-1-9(2-4-10)16(21)22/h5-10,20H,1-4H2,(H,21,22).
What are the key properties of 4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid?
4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 403.29 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90786256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).