6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine

C22H18Cl4N2O4-2 — CID 163149204

IUPAC6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine
SMILES[O-]N([O-])c1cc(N(O)O)c([C@@H](Cl)[C@H](Cl)c2ccccc2)cc1[C@H](Cl)[C@H](Cl)c1ccccc1
InChIInChI=1S/C22H18Cl4N2O4/c23-19(13-7-3-1-4-8-13)21(25)15-11-16(18(28(31)32)12-17(15)27(29)30)22(26)20(24)14-9-5-2-6-10-14/h1-12,19-22,29-30H/q-2/t19-,20-,21-,22+/m1/s1
InChIKeyDRUZOXDYRMJPSW-YSFYHYPLSA-N
MW516.21 g/mol
LogP7.59
Rot. Bonds8

About 6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine

6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine (PubChem CID 163149204) has the molecular formula C22H18Cl4N2O4-2 and a molecular weight of 516.21 g/mol. Its IUPAC name is 6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine.

Molecular Properties

Compound Name6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine
PubChem CID163149204
Molecular FormulaC22H18Cl4N2O4-2
Molecular Weight516.21 g/mol
Exact Mass514.00
IUPAC Name6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine
SMILES[O-]N([O-])c1cc(N(O)O)c([C@@H](Cl)[C@H](Cl)c2ccccc2)cc1[C@H](Cl)[C@H](Cl)c1ccccc1
InChIInChI=1S/C22H18Cl4N2O4/c23-19(13-7-3-1-4-8-13)21(25)15-11-16(18(28(31)32)12-17(15)27(29)30)22(26)20(24)14-9-5-2-6-10-14/h1-12,19-22,29-30H/q-2/t19-,20-,21-,22+/m1/s1
InChIKeyDRUZOXDYRMJPSW-YSFYHYPLSA-N
XLogP7.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.21
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine?
The IUPAC name of 6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine (CID 163149204) is 6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine.
What is the SMILES notation for 6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine?
The canonical SMILES for 6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine is [O-]N([O-])c1cc(N(O)O)c([C@@H](Cl)[C@H](Cl)c2ccccc2)cc1[C@H](Cl)[C@H](Cl)c1ccccc1.
What is the InChIKey of 6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine?
The InChIKey is DRUZOXDYRMJPSW-YSFYHYPLSA-N. The full InChI is InChI=1S/C22H18Cl4N2O4/c23-19(13-7-3-1-4-8-13)21(25)15-11-16(18(28(31)32)12-17(15)27(29)30)22(26)20(24)14-9-5-2-6-10-14/h1-12,19-22,29-30H/q-2/t19-,20-,21-,22+/m1/s1.
What are the key properties of 6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine?
6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine has a molecular weight of 516.21 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine is sourced from PubChem (CID 163149204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).