3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine

C15H19ClN2O4S2 — CID 21139403

IUPAC3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine
SMILESCc1cc(OCCCNCCOS(=O)(O)=S)nc2ccc(Cl)cc12
InChIInChI=1S/C15H19ClN2O4S2/c1-11-9-15(18-14-4-3-12(16)10-13(11)14)21-7-2-5-17-6-8-22-24(19,20)23/h3-4,9-10,17H,2,5-8H2,1H3,(H,19,20,23)
InChIKeyBUMMNRVBXVNASG-UHFFFAOYSA-N
MW390.91 g/mol
LogP2.71
Rot. Bonds9

About 3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine

3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine (PubChem CID 21139403) has the molecular formula C15H19ClN2O4S2 and a molecular weight of 390.91 g/mol. Its IUPAC name is 3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine
PubChem CID21139403
Molecular FormulaC15H19ClN2O4S2
Molecular Weight390.91 g/mol
Exact Mass390.05
IUPAC Name3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine
SMILESCc1cc(OCCCNCCOS(=O)(O)=S)nc2ccc(Cl)cc12
InChIInChI=1S/C15H19ClN2O4S2/c1-11-9-15(18-14-4-3-12(16)10-13(11)14)21-7-2-5-17-6-8-22-24(19,20)23/h3-4,9-10,17H,2,5-8H2,1H3,(H,19,20,23)
InChIKeyBUMMNRVBXVNASG-UHFFFAOYSA-N
XLogP2.71
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine?
The IUPAC name of 3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine (CID 21139403) is 3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine.
What is the SMILES notation for 3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine?
The canonical SMILES for 3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine is Cc1cc(OCCCNCCOS(=O)(O)=S)nc2ccc(Cl)cc12.
What is the InChIKey of 3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine?
The InChIKey is BUMMNRVBXVNASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4S2/c1-11-9-15(18-14-4-3-12(16)10-13(11)14)21-7-2-5-17-6-8-22-24(19,20)23/h3-4,9-10,17H,2,5-8H2,1H3,(H,19,20,23).
What are the key properties of 3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine?
3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine has a molecular weight of 390.91 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine is sourced from PubChem (CID 21139403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).