[2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate

C18H22N2O4S2-2 — CID 174391524

IUPAC[2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate
SMILESO=S([O-])CNCCc1ccc(-c2ccc(CCNCS(=O)[O-])cc2)cc1
InChIInChI=1S/C18H24N2O4S2/c21-25(22)13-19-11-9-15-1-5-17(6-2-15)18-7-3-16(4-8-18)10-12-20-14-26(23)24/h1-8,19-20H,9-14H2,(H,21,22)(H,23,24)/p-2
InChIKeyVZKWAFRFGGQBES-UHFFFAOYSA-L
MW394.52 g/mol
LogP1.29
Rot. Bonds11

About [2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate

[2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate (PubChem CID 174391524) has the molecular formula C18H22N2O4S2-2 and a molecular weight of 394.52 g/mol. Its IUPAC name is [2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate.

Molecular Properties

Compound Name[2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate
PubChem CID174391524
Molecular FormulaC18H22N2O4S2-2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name[2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate
SMILESO=S([O-])CNCCc1ccc(-c2ccc(CCNCS(=O)[O-])cc2)cc1
InChIInChI=1S/C18H24N2O4S2/c21-25(22)13-19-11-9-15-1-5-17(6-2-15)18-7-3-16(4-8-18)10-12-20-14-26(23)24/h1-8,19-20H,9-14H2,(H,21,22)(H,23,24)/p-2
InChIKeyVZKWAFRFGGQBES-UHFFFAOYSA-L
XLogP1.29
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfanyl-4-[2-(sulfinatoamino)ethyl]benzene
CID 168953020
N-(methoxymethyl)-2-(4-phenylphenyl)ethanamine
CID 115258845
N-(2-methoxyethyl)-2-(4-phenylphenyl)ethanamine
CID 64866230
1-methyl-4-[2-(sulfinoamino)ethyl]benzene
CID 175953926
4-[2-(sulfinatoamino)ethyl]pyridine
CID 69181611
3-[2-(4-bromophenyl)ethylamino]propyl sulfite
CID 174503220
N-[2-(4-propylphenyl)ethyl]propan-1-amine
CID 62801755
N-[2-(4-ethylphenyl)ethyl]propan-1-amine
CID 62550246
[2-(4-propan-2-ylsulfonylphenyl)ethylamino]methanol
CID 115229349
3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 113487445
3-[2-(4-phenylphenyl)ethylamino]propan-1-ol
CID 115217026
2-methyl-N-[2-(4-methylphenyl)ethyl]propan-1-amine
CID 60983758

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate?
The IUPAC name of [2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate (CID 174391524) is [2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate.
What is the SMILES notation for [2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate?
The canonical SMILES for [2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate is O=S([O-])CNCCc1ccc(-c2ccc(CCNCS(=O)[O-])cc2)cc1.
What is the InChIKey of [2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate?
The InChIKey is VZKWAFRFGGQBES-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H24N2O4S2/c21-25(22)13-19-11-9-15-1-5-17(6-2-15)18-7-3-16(4-8-18)10-12-20-14-26(23)24/h1-8,19-20H,9-14H2,(H,21,22)(H,23,24)/p-2.
What are the key properties of [2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate?
[2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate has a molecular weight of 394.52 g/mol, XLogP of 1.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[2-(sulfinatomethylamino)ethyl]phenyl]phenyl]ethylamino]methanesulfinate is sourced from PubChem (CID 174391524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).