3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid

C17H16ClNO5S — CID 110416888

IUPAC3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCOC(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C17H16ClNO5S/c18-14-6-4-12(5-7-14)16-11-19(8-9-24-16)25(22,23)15-3-1-2-13(10-15)17(20)21/h1-7,10,16H,8-9,11H2,(H,20,21)
InChIKeyMRYCNXJFKHFRHT-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.80
Rot. Bonds4

About 3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid

3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid (PubChem CID 110416888) has the molecular formula C17H16ClNO5S and a molecular weight of 381.84 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid
PubChem CID110416888
Molecular FormulaC17H16ClNO5S
Molecular Weight381.84 g/mol
Exact Mass381.04
IUPAC Name3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCOC(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C17H16ClNO5S/c18-14-6-4-12(5-7-14)16-11-19(8-9-24-16)25(22,23)15-3-1-2-13(10-15)17(20)21/h1-7,10,16H,8-9,11H2,(H,20,21)
InChIKeyMRYCNXJFKHFRHT-UHFFFAOYSA-N
XLogP2.80
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(3-chlorophenyl)sulfonyl-2-phenylmorpholine
CID 51696505
[2-(4-chlorophenyl)morpholin-4-yl]-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 55948015
3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid
CID 79675140
3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid
CID 122034855
2-(2-chlorophenyl)-4-(3-chlorophenyl)sulfonylmorpholine
CID 110326938
2-[4-(3-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433238
3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylpropanoic acid
CID 60952065
1-[4-[2-(3,5-dichlorophenyl)morpholin-4-yl]sulfonylphenyl]ethanone
CID 121134630
[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-(2-phenylmorpholin-4-yl)methanone
CID 43057359
4-(benzenesulfonyl)-2-(4-ethylphenyl)morpholine
CID 110364047
3-[2-[2-(2-methoxyethyl)tetrazol-5-yl]morpholin-4-yl]sulfonylbenzoic acid
CID 155497759
2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)morpholine
CID 110327031

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid (CID 110416888) is 3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCOC(c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid?
The InChIKey is MRYCNXJFKHFRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S/c18-14-6-4-12(5-7-14)16-11-19(8-9-24-16)25(22,23)15-3-1-2-13(10-15)17(20)21/h1-7,10,16H,8-9,11H2,(H,20,21).
What are the key properties of 3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid?
3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid has a molecular weight of 381.84 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)morpholin-4-yl]sulfonylbenzoic acid is sourced from PubChem (CID 110416888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).