2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol

C18H20ClN3O6S — CID 102557683

IUPAC2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol
SMILESO=[N+]([O-])c1ccc(NC(CO)c2cccc(Cl)c2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H20ClN3O6S/c19-14-3-1-2-13(10-14)17(12-23)20-16-5-4-15(22(24)25)11-18(16)29(26,27)21-6-8-28-9-7-21/h1-5,10-11,17,20,23H,6-9,12H2
InChIKeyWKQUYIKMLNJECE-UHFFFAOYSA-N
MW441.89 g/mol
LogP2.41
Rot. Bonds7

About 2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol

2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol (PubChem CID 102557683) has the molecular formula C18H20ClN3O6S and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol
PubChem CID102557683
Molecular FormulaC18H20ClN3O6S
Molecular Weight441.89 g/mol
Exact Mass441.08
IUPAC Name2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol
SMILESO=[N+]([O-])c1ccc(NC(CO)c2cccc(Cl)c2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H20ClN3O6S/c19-14-3-1-2-13(10-14)17(12-23)20-16-5-4-15(22(24)25)11-18(16)29(26,27)21-6-8-28-9-7-21/h1-5,10-11,17,20,23H,6-9,12H2
InChIKeyWKQUYIKMLNJECE-UHFFFAOYSA-N
XLogP2.41
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 26037148
N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386671
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386677
N-[1-(5-methylfuran-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 43025711
2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline
CID 3135567
N-(1,3-diphenylpropan-2-ylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 4073107
N-[1-(3-chlorophenyl)propyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 46591081
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133412806
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 75455191
N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3310986

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol?
The IUPAC name of 2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol (CID 102557683) is 2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol.
What is the SMILES notation for 2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol?
The canonical SMILES for 2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol is O=[N+]([O-])c1ccc(NC(CO)c2cccc(Cl)c2)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol?
The InChIKey is WKQUYIKMLNJECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O6S/c19-14-3-1-2-13(10-14)17(12-23)20-16-5-4-15(22(24)25)11-18(16)29(26,27)21-6-8-28-9-7-21/h1-5,10-11,17,20,23H,6-9,12H2.
What are the key properties of 2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol?
2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol has a molecular weight of 441.89 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol is sourced from PubChem (CID 102557683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).