(2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol

C19H24ClN3O4 — CID 7353634

IUPAC(2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol
SMILESCc1ccc(N(C[C@H](O)[C@@H](O)[C@H](O)CO)/N=N/c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C19H24ClN3O4/c1-12-3-8-16(9-13(12)2)23(10-17(25)19(27)18(26)11-24)22-21-15-6-4-14(20)5-7-15/h3-9,17-19,24-27H,10-11H2,1-2H3/b22-21+/t17-,18+,19+/m0/s1
InChIKeyQNASMSZUPZYADJ-NWWWNJFWSA-N
MW393.87 g/mol
LogP2.54
Rot. Bonds8

About (2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol

(2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol (PubChem CID 7353634) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is (2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol
PubChem CID7353634
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name(2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol
SMILESCc1ccc(N(C[C@H](O)[C@@H](O)[C@H](O)CO)/N=N/c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C19H24ClN3O4/c1-12-3-8-16(9-13(12)2)23(10-17(25)19(27)18(26)11-24)22-21-15-6-4-14(20)5-7-15/h3-9,17-19,24-27H,10-11H2,1-2H3/b22-21+/t17-,18+,19+/m0/s1
InChIKeyQNASMSZUPZYADJ-NWWWNJFWSA-N
XLogP2.54
TPSA108.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol
CID 3555137
3-[(3,4-dimethyl-N-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]anilino)diazenyl]benzenesulfonic acid
CID 51695759
(2S,3S,4S)-5-(3,4-dimethyl-N-[(4-nitrophenyl)diazenyl]anilino)pentane-1,1,2,3,4-pentol
CID 7111845
3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol
CID 101494589
4-[(4-chlorophenyl)diazenyl]-N,N-dimethylaniline
CID 17226
2-(4-chlorophenoxy)-1-(3,4-dimethylphenyl)ethanol
CID 105091612
3-(4-chlorophenoxy)-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide
CID 108790085
(2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol
CID 88715792
(2R,3S,4R)-5-(3,4-dimethyl-2-phenyldiazenylanilino)pentane-1,2,3,4-tetrol
CID 7452612
(Z,2S,3R,4R,5R)-7-(3,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 140610438
(2S,3R,4S)-N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydroxypentanamide
CID 6991445
(2R,3S,4R)-N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydroxypentanamide
CID 1097617

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
The IUPAC name of (2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol (CID 7353634) is (2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol.
What is the SMILES notation for (2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
The canonical SMILES for (2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol is Cc1ccc(N(C[C@H](O)[C@@H](O)[C@H](O)CO)/N=N/c2ccc(Cl)cc2)cc1C.
What is the InChIKey of (2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
The InChIKey is QNASMSZUPZYADJ-NWWWNJFWSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-12-3-8-16(9-13(12)2)23(10-17(25)19(27)18(26)11-24)22-21-15-6-4-14(20)5-7-15/h3-9,17-19,24-27H,10-11H2,1-2H3/b22-21+/t17-,18+,19+/m0/s1.
What are the key properties of (2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
(2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol has a molecular weight of 393.87 g/mol, XLogP of 2.54, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-5-(N-[(4-chlorophenyl)diazenyl]-3,4-dimethylanilino)pentane-1,2,3,4-tetrol is sourced from PubChem (CID 7353634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).