2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide

C14H18ClN3O2S — CID 106335411

IUPAC2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H18ClN3O2S/c1-18(2)21(19,20)9-8-16-10-11-5-6-13(15)12-4-3-7-17-14(11)12/h3-7,16H,8-10H2,1-2H3
InChIKeySAQKURNMGBDGNK-UHFFFAOYSA-N
MW327.84 g/mol
LogP1.87
Rot. Bonds6

About 2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide

2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide (PubChem CID 106335411) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide
PubChem CID106335411
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H18ClN3O2S/c1-18(2)21(19,20)9-8-16-10-11-5-6-13(15)12-4-3-7-17-14(11)12/h3-7,16H,8-10H2,1-2H3
InChIKeySAQKURNMGBDGNK-UHFFFAOYSA-N
XLogP1.87
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide (CID 106335411) is 2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCNCc1ccc(Cl)c2cccnc12.
What is the InChIKey of 2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide?
The InChIKey is SAQKURNMGBDGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-18(2)21(19,20)9-8-16-10-11-5-6-13(15)12-4-3-7-17-14(11)12/h3-7,16H,8-10H2,1-2H3.
What are the key properties of 2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide?
2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide has a molecular weight of 327.84 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloroquinolin-8-yl)methylamino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 106335411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).