(3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C21H24ClNO5S — CID 16552941

IUPAC(3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCc1cc(C)cc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)c1
InChIInChI=1S/C21H24ClNO5S/c1-13-7-14(2)9-18(8-13)28-21(24)17-5-6-19(22)20(10-17)29(25,26)23-11-15(3)27-16(4)12-23/h5-10,15-16H,11-12H2,1-4H3
InChIKeyJMAUGCOPINTUTE-UHFFFAOYSA-N
MW437.95 g/mol
LogP3.97
Rot. Bonds4

About (3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

(3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 16552941) has the molecular formula C21H24ClNO5S and a molecular weight of 437.95 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID16552941
Molecular FormulaC21H24ClNO5S
Molecular Weight437.95 g/mol
Exact Mass437.11
IUPAC Name(3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCc1cc(C)cc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)c1
InChIInChI=1S/C21H24ClNO5S/c1-13-7-14(2)9-18(8-13)28-21(24)17-5-6-19(22)20(10-17)29(25,26)23-11-15(3)27-16(4)12-23/h5-10,15-16H,11-12H2,1-4H3
InChIKeyJMAUGCOPINTUTE-UHFFFAOYSA-N
XLogP3.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16552080
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 46523366
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16561360
4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide
CID 2664064
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16593272
(4-methylphenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764685
(4-methylphenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764714
4-chloro-N-cyclohexyl-N-cyclopropyl-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55587399
(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 41117889

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of (3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 16552941) is (3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for (3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for (3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is Cc1cc(C)cc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CC(C)OC(C)C3)c2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is JMAUGCOPINTUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5S/c1-13-7-14(2)9-18(8-13)28-21(24)17-5-6-19(22)20(10-17)29(25,26)23-11-15(3)27-16(4)12-23/h5-10,15-16H,11-12H2,1-4H3.
What are the key properties of (3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
(3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 437.95 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 16552941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).