2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol

C20H26N4O10S — CID 54008960

IUPAC2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol
SMILESO=[N+]([O-])c1ccc(C(CO)S(=O)(=O)C(CO)c2ccc([N+](=O)[O-])c(NCCO)c2)cc1NCCO
InChIInChI=1S/C20H26N4O10S/c25-7-5-21-15-9-13(1-3-17(15)23(29)30)19(11-27)35(33,34)20(12-28)14-2-4-18(24(31)32)16(10-14)22-6-8-26/h1-4,9-10,19-22,25-28H,5-8,11-12H2
InChIKeyKQXZAOWHXCHNRO-UHFFFAOYSA-N
MW514.51 g/mol
LogP0.49
Rot. Bonds14

About 2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol

2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol (PubChem CID 54008960) has the molecular formula C20H26N4O10S and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol.

Molecular Properties

Compound Name2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol
PubChem CID54008960
Molecular FormulaC20H26N4O10S
Molecular Weight514.51 g/mol
Exact Mass514.14
IUPAC Name2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol
SMILESO=[N+]([O-])c1ccc(C(CO)S(=O)(=O)C(CO)c2ccc([N+](=O)[O-])c(NCCO)c2)cc1NCCO
InChIInChI=1S/C20H26N4O10S/c25-7-5-21-15-9-13(1-3-17(15)23(29)30)19(11-27)35(33,34)20(12-28)14-2-4-18(24(31)32)16(10-14)22-6-8-26/h1-4,9-10,19-22,25-28H,5-8,11-12H2
InChIKeyKQXZAOWHXCHNRO-UHFFFAOYSA-N
XLogP0.49
TPSA225.40 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 50.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol 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

bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
2-[2-hydroxy-1-[3-(methylamino)-4-nitrophenyl]ethyl]sulfanyl-2-[3-(methylamino)-4-nitrophenyl]ethanol
CID 54436252
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
1-[4-(2-hydroxyethylamino)-3-nitroanilino]propan-2-ol
CID 57222798
1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione
CID 134486690
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride
CID 44658972
CID 87923408
CID 87923408
2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline
CID 155618283
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol?
The IUPAC name of 2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol (CID 54008960) is 2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol.
What is the SMILES notation for 2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol?
The canonical SMILES for 2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol is O=[N+]([O-])c1ccc(C(CO)S(=O)(=O)C(CO)c2ccc([N+](=O)[O-])c(NCCO)c2)cc1NCCO.
What is the InChIKey of 2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol?
The InChIKey is KQXZAOWHXCHNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O10S/c25-7-5-21-15-9-13(1-3-17(15)23(29)30)19(11-27)35(33,34)20(12-28)14-2-4-18(24(31)32)16(10-14)22-6-8-26/h1-4,9-10,19-22,25-28H,5-8,11-12H2.
What are the key properties of 2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol?
2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol has a molecular weight of 514.51 g/mol, XLogP of 0.49, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethylamino)-4-nitrophenyl]-2-[2-hydroxy-1-[3-(2-hydroxyethylamino)-4-nitrophenyl]ethyl]sulfonylethanol is sourced from PubChem (CID 54008960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).