4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine

C22H18Cl2N2O4-2 — CID 163164105

IUPAC4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine
SMILES[O-]N([O-])c1cc(N(O)O)c([C@H](Cl)[C@@H](Cl)c2ccccc2)cc1C=Cc1ccccc1
InChIInChI=1S/C22H18Cl2N2O4/c23-21(16-9-5-2-6-10-16)22(24)18-13-17(12-11-15-7-3-1-4-8-15)19(25(27)28)14-20(18)26(29)30/h1-14,21-22,29-30H/q-2/t21-,22-/m0/s1
InChIKeyFYNJGUULTKUUBC-VXKWHMMOSA-N
MW445.30 g/mol
LogP6.50
Rot. Bonds7

About 4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine

4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine (PubChem CID 163164105) has the molecular formula C22H18Cl2N2O4-2 and a molecular weight of 445.30 g/mol. Its IUPAC name is 4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine
PubChem CID163164105
Molecular FormulaC22H18Cl2N2O4-2
Molecular Weight445.30 g/mol
Exact Mass444.07
IUPAC Name4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine
SMILES[O-]N([O-])c1cc(N(O)O)c([C@H](Cl)[C@@H](Cl)c2ccccc2)cc1C=Cc1ccccc1
InChIInChI=1S/C22H18Cl2N2O4/c23-21(16-9-5-2-6-10-16)22(24)18-13-17(12-11-15-7-3-1-4-8-15)19(25(27)28)14-20(18)26(29)30/h1-14,21-22,29-30H/q-2/t21-,22-/m0/s1
InChIKeyFYNJGUULTKUUBC-VXKWHMMOSA-N
XLogP6.50
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 56.50
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene
CID 7158817
4-[(1R,2S)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]ethyl]phenyl]ethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163166263
4-[2-[4-[2-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]ethenyl]phenyl]ethenyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163177852
N-[4-[2-(2-aminophenyl)ethenyl]-5-(dihydroxyamino)-2-[2-[3-(dioxidoamino)phenyl]ethenyl]phenyl]-N-oxidohydroxylamine
CID 163124128
1-(dichloromethyl)-2-[(E)-2-phenylethenyl]benzene
CID 139836196
1-[(1R,2S)-1,2-dibromo-2-phenylethyl]-2,4-dinitro-5-[(Z)-2-phenylethenyl]benzene
CID 7324894
[2-[(E)-2-phenylethenyl]phenyl]methanediol
CID 23212079
[(E)-1-chloro-4-phenylbut-3-enyl]benzene
CID 13252853
2-chloro-3-(2-phenylethenyl)phenol
CID 70555314
bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane
CID 68618408
1-benzhydryl-4-(2-phenylethenyl)benzene
CID 90954362
2-(dimethylamino)-6-[(E)-2-phenylethenyl]phenol
CID 174746341

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine?
The IUPAC name of 4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine (CID 163164105) is 4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine.
What is the SMILES notation for 4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine?
The canonical SMILES for 4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine is [O-]N([O-])c1cc(N(O)O)c([C@H](Cl)[C@@H](Cl)c2ccccc2)cc1C=Cc1ccccc1.
What is the InChIKey of 4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine?
The InChIKey is FYNJGUULTKUUBC-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c23-21(16-9-5-2-6-10-16)22(24)18-13-17(12-11-15-7-3-1-4-8-15)19(25(27)28)14-20(18)26(29)30/h1-14,21-22,29-30H/q-2/t21-,22-/m0/s1.
What are the key properties of 4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine?
4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine has a molecular weight of 445.30 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-1,2-dichloro-2-phenylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxido-6-(2-phenylethenyl)benzene-1,3-diamine is sourced from PubChem (CID 163164105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).