2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid

C23H23NO4S2 — CID 23441076

IUPAC2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3cccc4ccccc34)cc2)C1C(=O)O
InChIInChI=1S/C23H23NO4S2/c1-23(2)21(22(25)26)24(14-15-29-23)30(27,28)18-12-10-17(11-13-18)20-9-5-7-16-6-3-4-8-19(16)20/h3-13,21H,14-15H2,1-2H3,(H,25,26)
InChIKeyKYKCHBANUXYJJZ-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.48
Rot. Bonds4

About 2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid

2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid (PubChem CID 23441076) has the molecular formula C23H23NO4S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
PubChem CID23441076
Molecular FormulaC23H23NO4S2
Molecular Weight441.57 g/mol
Exact Mass441.11
IUPAC Name2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3cccc4ccccc34)cc2)C1C(=O)O
InChIInChI=1S/C23H23NO4S2/c1-23(2)21(22(25)26)24(14-15-29-23)30(27,28)18-12-10-17(11-13-18)20-9-5-7-16-6-3-4-8-19(16)20/h3-13,21H,14-15H2,1-2H3,(H,25,26)
InChIKeyKYKCHBANUXYJJZ-UHFFFAOYSA-N
XLogP4.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 10159194
2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441115
2,2-dimethyl-4-[4-(3-propan-2-ylphenyl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441178
2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441138
2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441199
(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10203252
4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 23441096
2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 22592906
(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 59060038
4-naphthalen-1-ylbenzoic acid
CID 2760151
(3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid
CID 10205830
4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 18540340

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid (CID 23441076) is 2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid is CC1(C)SCCN(S(=O)(=O)c2ccc(-c3cccc4ccccc34)cc2)C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
The InChIKey is KYKCHBANUXYJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S2/c1-23(2)21(22(25)26)24(14-15-29-23)30(27,28)18-12-10-17(11-13-18)20-9-5-7-16-6-3-4-8-19(16)20/h3-13,21H,14-15H2,1-2H3,(H,25,26).
What are the key properties of 2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid?
2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid has a molecular weight of 441.57 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 23441076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).