2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid

C22H25N5O4S2 — CID 23441199

IUPAC2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccc(CNn4cnnc4)cc3)cc2)C1C(=O)O
InChIInChI=1S/C22H25N5O4S2/c1-22(2)20(21(28)29)27(11-12-32-22)33(30,31)19-9-7-18(8-10-19)17-5-3-16(4-6-17)13-25-26-14-23-24-15-26/h3-10,14-15,20,25H,11-13H2,1-2H3,(H,28,29)
InChIKeyAYFSQHHCWKLOPT-UHFFFAOYSA-N
MW487.61 g/mol
LogP2.66
Rot. Bonds7

About 2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid

2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid (PubChem CID 23441199) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
PubChem CID23441199
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccc(CNn4cnnc4)cc3)cc2)C1C(=O)O
InChIInChI=1S/C22H25N5O4S2/c1-22(2)20(21(28)29)27(11-12-32-22)33(30,31)19-9-7-18(8-10-19)17-5-3-16(4-6-17)13-25-26-14-23-24-15-26/h3-10,14-15,20,25H,11-13H2,1-2H3,(H,28,29)
InChIKeyAYFSQHHCWKLOPT-UHFFFAOYSA-N
XLogP2.66
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid with MolForge

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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
4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 23441096
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
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-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 18345631
(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10203252

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid (CID 23441199) is 2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid is CC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccc(CNn4cnnc4)cc3)cc2)C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid?
The InChIKey is AYFSQHHCWKLOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-22(2)20(21(28)29)27(11-12-32-22)33(30,31)19-9-7-18(8-10-19)17-5-3-16(4-6-17)13-25-26-14-23-24-15-26/h3-10,14-15,20,25H,11-13H2,1-2H3,(H,28,29).
What are the key properties of 2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid?
2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid has a molecular weight of 487.61 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 23441199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).