N-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide

C24H26N4O4S — CID 46652391

IUPACN-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C24H26N4O4S/c1-28(19-8-3-2-4-9-19)33(31,32)20-14-11-18(12-15-20)23(29)26-27-24(30)22-16-13-17-7-5-6-10-21(17)25-22/h5-7,10-16,19H,2-4,8-9H2,1H3,(H,26,29)(H,27,30)
InChIKeyJZPXXQWPCMAIHU-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.26
Rot. Bonds5

About N-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide

N-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide (PubChem CID 46652391) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide
PubChem CID46652391
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC NameN-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C24H26N4O4S/c1-28(19-8-3-2-4-9-19)33(31,32)20-14-11-18(12-15-20)23(29)26-27-24(30)22-16-13-17-7-5-6-10-21(17)25-22/h5-7,10-16,19H,2-4,8-9H2,1H3,(H,26,29)(H,27,30)
InChIKeyJZPXXQWPCMAIHU-UHFFFAOYSA-N
XLogP3.26
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide?
The IUPAC name of N-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide (CID 46652391) is N-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide?
The canonical SMILES for N-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of N-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide?
The InChIKey is JZPXXQWPCMAIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-28(19-8-3-2-4-9-19)33(31,32)20-14-11-18(12-15-20)23(29)26-27-24(30)22-16-13-17-7-5-6-10-21(17)25-22/h5-7,10-16,19H,2-4,8-9H2,1H3,(H,26,29)(H,27,30).
What are the key properties of N-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide?
N-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide has a molecular weight of 466.56 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide is sourced from PubChem (CID 46652391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).