[2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid

C17H14BrClN2O3S — CID 21158090

IUPAC[2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid
SMILESCc1cc(Cl)cc2c(CNS(=O)(=O)O)cc(-c3ccc(Br)cc3)nc12
InChIInChI=1S/C17H14BrClN2O3S/c1-10-6-14(19)8-15-12(9-20-25(22,23)24)7-16(21-17(10)15)11-2-4-13(18)5-3-11/h2-8,20H,9H2,1H3,(H,22,23,24)
InChIKeyFSBZFLCVOHDURM-UHFFFAOYSA-N
MW441.73 g/mol
LogP4.52
Rot. Bonds4

About [2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid

[2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid (PubChem CID 21158090) has the molecular formula C17H14BrClN2O3S and a molecular weight of 441.73 g/mol. Its IUPAC name is [2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid.

Molecular Properties

Compound Name[2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid
PubChem CID21158090
Molecular FormulaC17H14BrClN2O3S
Molecular Weight441.73 g/mol
Exact Mass439.96
IUPAC Name[2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid
SMILESCc1cc(Cl)cc2c(CNS(=O)(=O)O)cc(-c3ccc(Br)cc3)nc12
InChIInChI=1S/C17H14BrClN2O3S/c1-10-6-14(19)8-15-12(9-20-25(22,23)24)7-16(21-17(10)15)11-2-4-13(18)5-3-11/h2-8,20H,9H2,1H3,(H,22,23,24)
InChIKeyFSBZFLCVOHDURM-UHFFFAOYSA-N
XLogP4.52
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.73
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid?
The IUPAC name of [2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid (CID 21158090) is [2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid.
What is the SMILES notation for [2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid?
The canonical SMILES for [2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid is Cc1cc(Cl)cc2c(CNS(=O)(=O)O)cc(-c3ccc(Br)cc3)nc12.
What is the InChIKey of [2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid?
The InChIKey is FSBZFLCVOHDURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O3S/c1-10-6-14(19)8-15-12(9-20-25(22,23)24)7-16(21-17(10)15)11-2-4-13(18)5-3-11/h2-8,20H,9H2,1H3,(H,22,23,24).
What are the key properties of [2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid?
[2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid has a molecular weight of 441.73 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-6-chloro-8-methylquinolin-4-yl]methylsulfamic acid is sourced from PubChem (CID 21158090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).