4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid

C26H34N2O4S2 — CID 23441096

IUPAC4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccc(CNC4CCCCC4)cc3)cc2)C1C(=O)O
InChIInChI=1S/C26H34N2O4S2/c1-26(2)24(25(29)30)28(16-17-33-26)34(31,32)23-14-12-21(13-15-23)20-10-8-19(9-11-20)18-27-22-6-4-3-5-7-22/h8-15,22,24,27H,3-7,16-18H2,1-2H3,(H,29,30)
InChIKeyZDHXGKGGJYVUQH-UHFFFAOYSA-N
MW502.70 g/mol
LogP4.75
Rot. Bonds7

About 4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid

4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid (PubChem CID 23441096) has the molecular formula C26H34N2O4S2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
PubChem CID23441096
Molecular FormulaC26H34N2O4S2
Molecular Weight502.70 g/mol
Exact Mass502.20
IUPAC Name4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccc(CNC4CCCCC4)cc3)cc2)C1C(=O)O
InChIInChI=1S/C26H34N2O4S2/c1-26(2)24(25(29)30)28(16-17-33-26)34(31,32)23-14-12-21(13-15-23)20-10-8-19(9-11-20)18-27-22-6-4-3-5-7-22/h8-15,22,24,27H,3-7,16-18H2,1-2H3,(H,29,30)
InChIKeyZDHXGKGGJYVUQH-UHFFFAOYSA-N
XLogP4.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 10159194
(3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 10227467
2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441199
2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441138
2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441115
2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441076
2,2-dimethyl-4-[4-(3-propan-2-ylphenyl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441178
(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 59060038
2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 22592906
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid (CID 23441096) is 4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid is CC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccc(CNC4CCCCC4)cc3)cc2)C1C(=O)O.
What is the InChIKey of 4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The InChIKey is ZDHXGKGGJYVUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S2/c1-26(2)24(25(29)30)28(16-17-33-26)34(31,32)23-14-12-21(13-15-23)20-10-8-19(9-11-20)18-27-22-6-4-3-5-7-22/h8-15,22,24,27H,3-7,16-18H2,1-2H3,(H,29,30).
What are the key properties of 4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid has a molecular weight of 502.70 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 23441096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).