4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate

C18H22ClN2O3S- — CID 126713179

IUPAC4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate
SMILESCNc1ccccc1C(NCCCOC)c1cc(Cl)ccc1S(=O)[O-]
InChIInChI=1S/C18H23ClN2O3S/c1-20-16-7-4-3-6-14(16)18(21-10-5-11-24-2)15-12-13(19)8-9-17(15)25(22)23/h3-4,6-9,12,18,20-21H,5,10-11H2,1-2H3,(H,22,23)/p-1
InChIKeyMMKOEZMHSHUMIJ-UHFFFAOYSA-M
MW381.91 g/mol
LogP3.34
Rot. Bonds9

About 4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate

4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate (PubChem CID 126713179) has the molecular formula C18H22ClN2O3S- and a molecular weight of 381.91 g/mol. Its IUPAC name is 4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate.

Molecular Properties

Compound Name4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate
PubChem CID126713179
Molecular FormulaC18H22ClN2O3S-
Molecular Weight381.91 g/mol
Exact Mass381.10
IUPAC Name4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate
SMILESCNc1ccccc1C(NCCCOC)c1cc(Cl)ccc1S(=O)[O-]
InChIInChI=1S/C18H23ClN2O3S/c1-20-16-7-4-3-6-14(16)18(21-10-5-11-24-2)15-12-13(19)8-9-17(15)25(22)23/h3-4,6-9,12,18,20-21H,5,10-11H2,1-2H3,(H,22,23)/p-1
InChIKeyMMKOEZMHSHUMIJ-UHFFFAOYSA-M
XLogP3.34
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate?
The IUPAC name of 4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate (CID 126713179) is 4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate.
What is the SMILES notation for 4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate?
The canonical SMILES for 4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate is CNc1ccccc1C(NCCCOC)c1cc(Cl)ccc1S(=O)[O-].
What is the InChIKey of 4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate?
The InChIKey is MMKOEZMHSHUMIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23ClN2O3S/c1-20-16-7-4-3-6-14(16)18(21-10-5-11-24-2)15-12-13(19)8-9-17(15)25(22)23/h3-4,6-9,12,18,20-21H,5,10-11H2,1-2H3,(H,22,23)/p-1.
What are the key properties of 4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate?
4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate has a molecular weight of 381.91 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenesulfinate is sourced from PubChem (CID 126713179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).