2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol

C18H22N4O6S — CID 54436252

IUPAC2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol
SMILESCNc1cc(C(CO)SC(CO)c2ccc([N+](=O)[O-])c(NC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O6S/c1-19-13-7-11(3-5-15(13)21(25)26)17(9-23)29-18(10-24)12-4-6-16(22(27)28)14(8-12)20-2/h3-8,17-20,23-24H,9-10H2,1-2H3
InChIKeyWKXXGHDDVUXOAU-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.09
Rot. Bonds10

About 2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol

2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol (PubChem CID 54436252) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol.

Molecular Properties

Compound Name2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol
PubChem CID54436252
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Name2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol
SMILESCNc1cc(C(CO)SC(CO)c2ccc([N+](=O)[O-])c(NC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O6S/c1-19-13-7-11(3-5-15(13)21(25)26)17(9-23)29-18(10-24)12-4-6-16(22(27)28)14(8-12)20-2/h3-8,17-20,23-24H,9-10H2,1-2H3
InChIKeyWKXXGHDDVUXOAU-UHFFFAOYSA-N
XLogP3.09
TPSA150.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate
CID 134307322
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 82846046
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol
CID 54008960
N-methyl-2-[[3-(methylamino)-4-nitrophenyl]methylsulfanyl]acetamide
CID 114231924
3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63962522
3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol
CID 170828659
N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854112
N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62681388

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol?
The IUPAC name of 2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol (CID 54436252) is 2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol.
What is the SMILES notation for 2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol?
The canonical SMILES for 2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol is CNc1cc(C(CO)SC(CO)c2ccc([N+](=O)[O-])c(NC)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol?
The InChIKey is WKXXGHDDVUXOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S/c1-19-13-7-11(3-5-15(13)21(25)26)17(9-23)29-18(10-24)12-4-6-16(22(27)28)14(8-12)20-2/h3-8,17-20,23-24H,9-10H2,1-2H3.
What are the key properties of 2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol?
2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol has a molecular weight of 422.46 g/mol, XLogP of 3.09, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol is sourced from PubChem (CID 54436252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).