1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol

C17H27ClN2O4S — CID 168637134

IUPAC1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol
SMILESCCS(=O)(=O)c1ccc(N2CC(C)OC(C)C2)c(NCC(O)CCl)c1
InChIInChI=1S/C17H27ClN2O4S/c1-4-25(22,23)15-5-6-17(16(7-15)19-9-14(21)8-18)20-10-12(2)24-13(3)11-20/h5-7,12-14,19,21H,4,8-11H2,1-3H3
InChIKeyCDTPHYNNKJTITD-UHFFFAOYSA-N
MW390.93 g/mol
LogP2.11
Rot. Bonds7

About 1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol

1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol (PubChem CID 168637134) has the molecular formula C17H27ClN2O4S and a molecular weight of 390.93 g/mol. Its IUPAC name is 1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol
PubChem CID168637134
Molecular FormulaC17H27ClN2O4S
Molecular Weight390.93 g/mol
Exact Mass390.14
IUPAC Name1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol
SMILESCCS(=O)(=O)c1ccc(N2CC(C)OC(C)C2)c(NCC(O)CCl)c1
InChIInChI=1S/C17H27ClN2O4S/c1-4-25(22,23)15-5-6-17(16(7-15)19-9-14(21)8-18)20-10-12(2)24-13(3)11-20/h5-7,12-14,19,21H,4,8-11H2,1-3H3
InChIKeyCDTPHYNNKJTITD-UHFFFAOYSA-N
XLogP2.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propane-1,2-diol
CID 168593208
4-(2-bromo-4-ethylsulfonylphenyl)-2,6-dimethylmorpholine
CID 169336359
4-[2,4-bis(methylsulfonyl)phenyl]-2,6-dimethylmorpholine
CID 42926998
N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[(2R)-2-hydroxypropyl]oxamide
CID 94444100
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-ethylsulfonyl-2-morpholin-4-ylaniline
CID 168581890
2-(2,6-dimethylmorpholin-4-yl)-5-methylsulfonylaniline
CID 43447927
N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-ethylsulfonylacetamide
CID 94469385
1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-3-[(2R)-2-hydroxypropyl]urea
CID 94679072
4-(2,6-dimethylmorpholin-4-yl)-3-N-methylbenzene-1,3-diamine
CID 171774754
(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine
CID 100804874
2-(2,6-dimethylmorpholin-4-yl)-N,N-diethyl-5-nitrobenzenesulfonamide
CID 42893649
methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate
CID 122586242

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol (CID 168637134) is 1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol is CCS(=O)(=O)c1ccc(N2CC(C)OC(C)C2)c(NCC(O)CCl)c1.
What is the InChIKey of 1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol?
The InChIKey is CDTPHYNNKJTITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O4S/c1-4-25(22,23)15-5-6-17(16(7-15)19-9-14(21)8-18)20-10-12(2)24-13(3)11-20/h5-7,12-14,19,21H,4,8-11H2,1-3H3.
What are the key properties of 1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol?
1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol has a molecular weight of 390.93 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(2,6-dimethylmorpholin-4-yl)-5-ethylsulfonylanilino]propan-2-ol is sourced from PubChem (CID 168637134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).