1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine

C24H28N2O5S2 — CID 121331515

IUPAC1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine
SMILESc1ccc(SOSc2ccc(N(CC3CO3)CC3CO3)cc2N(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C24H28N2O5S2/c1-2-4-22(5-3-1)32-31-33-24-7-6-17(25(9-18-13-27-18)10-19-14-28-19)8-23(24)26(11-20-15-29-20)12-21-16-30-21/h1-8,18-21H,9-16H2
InChIKeyKQEQDKBYHNVGPG-UHFFFAOYSA-N
MW488.63 g/mol
LogP3.63
Rot. Bonds14

About 1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine

1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine (PubChem CID 121331515) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine
PubChem CID121331515
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC Name1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine
SMILESc1ccc(SOSc2ccc(N(CC3CO3)CC3CO3)cc2N(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C24H28N2O5S2/c1-2-4-22(5-3-1)32-31-33-24-7-6-17(25(9-18-13-27-18)10-19-14-28-19)8-23(24)26(11-20-15-29-20)12-21-16-30-21/h1-8,18-21H,9-16H2
InChIKeyKQEQDKBYHNVGPG-UHFFFAOYSA-N
XLogP3.63
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine?
The IUPAC name of 1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine (CID 121331515) is 1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine.
What is the SMILES notation for 1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine?
The canonical SMILES for 1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine is c1ccc(SOSc2ccc(N(CC3CO3)CC3CO3)cc2N(CC2CO2)CC2CO2)cc1.
What is the InChIKey of 1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine?
The InChIKey is KQEQDKBYHNVGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S2/c1-2-4-22(5-3-1)32-31-33-24-7-6-17(25(9-18-13-27-18)10-19-14-28-19)8-23(24)26(11-20-15-29-20)12-21-16-30-21/h1-8,18-21H,9-16H2.
What are the key properties of 1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine?
1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine has a molecular weight of 488.63 g/mol, XLogP of 3.63, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine is sourced from PubChem (CID 121331515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).