5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid

C13H16INO5S — CID 103962174

IUPAC5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(I)c(C(=O)O)c2)CC(C)O1
InChIInChI=1S/C13H16INO5S/c1-8-6-15(7-9(2)20-8)21(18,19)10-3-4-12(14)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyIDSNRGRWSYXPNT-UHFFFAOYSA-N
MW425.24 g/mol
LogP1.79
Rot. Bonds3

About 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid

5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid (PubChem CID 103962174) has the molecular formula C13H16INO5S and a molecular weight of 425.24 g/mol. Its IUPAC name is 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid.

Molecular Properties

Compound Name5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid
PubChem CID103962174
Molecular FormulaC13H16INO5S
Molecular Weight425.24 g/mol
Exact Mass424.98
IUPAC Name5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(I)c(C(=O)O)c2)CC(C)O1
InChIInChI=1S/C13H16INO5S/c1-8-6-15(7-9(2)20-8)21(18,19)10-3-4-12(14)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyIDSNRGRWSYXPNT-UHFFFAOYSA-N
XLogP1.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
CID 43078608
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-methoxybenzoate
CID 2361227
2-iodo-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 103962554
2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79188651
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-iodobenzoic acid
CID 103962466
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
7-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylfluoren-9-one
CID 92853527
(2R,6S)-4-(3,4-difluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2142612
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-methoxy-N-methylbenzamide
CID 6471850
5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
(2S,6S)-2,6-dimethyl-4-naphthalen-2-ylsulfonylmorpholine
CID 704067

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid?
The IUPAC name of 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid (CID 103962174) is 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid.
What is the SMILES notation for 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid?
The canonical SMILES for 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid is CC1CN(S(=O)(=O)c2ccc(I)c(C(=O)O)c2)CC(C)O1.
What is the InChIKey of 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid?
The InChIKey is IDSNRGRWSYXPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO5S/c1-8-6-15(7-9(2)20-8)21(18,19)10-3-4-12(14)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid?
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid has a molecular weight of 425.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid is sourced from PubChem (CID 103962174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).