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

C22H18Cl4N4O8-4 — CID 163166263

IUPAC4-[(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
SMILES[O-]N([O-])c1ccc([C@@H](Cl)[C@@H](Cl)c2ccc([C@@H](Cl)[C@@H](Cl)c3ccc(N([O-])[O-])cc3N(O)O)cc2)c(N(O)O)c1
InChIInChI=1S/C22H18Cl4N4O8/c23-19(21(25)15-7-5-13(27(31)32)9-17(15)29(35)36)11-1-2-12(4-3-11)20(24)22(26)16-8-6-14(28(33)34)10-18(16)30(37)38/h1-10,19-22,35-38H/q-4/t19-,20+,21+,22-
InChIKeyYVUYSHXWFIXDTF-ZDNVTZCJSA-N
MW608.22 g/mol
LogP6.98
Rot. Bonds10

About 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

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 (PubChem CID 163166263) has the molecular formula C22H18Cl4N4O8-4 and a molecular weight of 608.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID163166263
Molecular FormulaC22H18Cl4N4O8-4
Molecular Weight608.22 g/mol
Exact Mass605.99
IUPAC Name4-[(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
SMILES[O-]N([O-])c1ccc([C@@H](Cl)[C@@H](Cl)c2ccc([C@@H](Cl)[C@@H](Cl)c3ccc(N([O-])[O-])cc3N(O)O)cc2)c(N(O)O)c1
InChIInChI=1S/C22H18Cl4N4O8/c23-19(21(25)15-7-5-13(27(31)32)9-17(15)29(35)36)11-1-2-12(4-3-11)20(24)22(26)16-8-6-14(28(33)34)10-18(16)30(37)38/h1-10,19-22,35-38H/q-4/t19-,20+,21+,22-
InChIKeyYVUYSHXWFIXDTF-ZDNVTZCJSA-N
XLogP6.98
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.22
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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
4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163164042
1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
CID 99844691
3-chloro-4-[4-(dihydroxyamino)phenyl]-N,N-dioxidoaniline
CID 163167040
N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide
CID 21157423
(2S,3R)-2,3-dichloro-3-(4-chlorophenyl)propan-1-ol
CID 53356260
(4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
CID 20834114
methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate
CID 163150868
N-[4-[benzenesulfonyl(chloro)methyl]phenyl]-N-oxidohydroxylamine
CID 21140502
2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine
CID 20831252
chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury
CID 15156658
4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 18998141

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [O-]N([O-])c1ccc([C@@H](Cl)[C@@H](Cl)c2ccc([C@@H](Cl)[C@@H](Cl)c3ccc(N([O-])[O-])cc3N(O)O)cc2)c(N(O)O)c1.
What is the InChIKey of 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?
The InChIKey is YVUYSHXWFIXDTF-ZDNVTZCJSA-N. The full InChI is InChI=1S/C22H18Cl4N4O8/c23-19(21(25)15-7-5-13(27(31)32)9-17(15)29(35)36)11-1-2-12(4-3-11)20(24)22(26)16-8-6-14(28(33)34)10-18(16)30(37)38/h1-10,19-22,35-38H/q-4/t19-,20+,21+,22-.
What are the key properties of 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?
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 has a molecular weight of 608.22 g/mol, XLogP of 6.98, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163166263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).