(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid

C21H26N2O5S2 — CID 59060038

IUPAC(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCc1cc(COc2ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)O)cc2)cc(C)n1
InChIInChI=1S/C21H26N2O5S2/c1-14-11-16(12-15(2)22-14)13-28-17-5-7-18(8-6-17)30(26,27)23-9-10-29-21(3,4)19(23)20(24)25/h5-8,11-12,19H,9-10,13H2,1-4H3,(H,24,25)/t19-/m0/s1
InChIKeyQHXDJLFOZHRVAN-IBGZPJMESA-N
MW450.58 g/mol
LogP3.25
Rot. Bonds6

About (3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid

(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid (PubChem CID 59060038) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is (3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
PubChem CID59060038
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Name(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCc1cc(COc2ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)O)cc2)cc(C)n1
InChIInChI=1S/C21H26N2O5S2/c1-14-11-16(12-15(2)22-14)13-28-17-5-7-18(8-6-17)30(26,27)23-9-10-29-21(3,4)19(23)20(24)25/h5-8,11-12,19H,9-10,13H2,1-4H3,(H,24,25)/t19-/m0/s1
InChIKeyQHXDJLFOZHRVAN-IBGZPJMESA-N
XLogP3.25
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid with MolForge

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Related Compounds

2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 22592906
(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-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441076
2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441199
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
(3S)-2,2-dimethyl-4-[4-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 10227467
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 18345631
2,2-dimethyl-4-[4-(3-propan-2-ylphenyl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441178
1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone
CID 59050229

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid (CID 59060038) is (3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid is Cc1cc(COc2ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)O)cc2)cc(C)n1.
What is the InChIKey of (3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
The InChIKey is QHXDJLFOZHRVAN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-14-11-16(12-15(2)22-14)13-28-17-5-7-18(8-6-17)30(26,27)23-9-10-29-21(3,4)19(23)20(24)25/h5-8,11-12,19H,9-10,13H2,1-4H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid?
(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid has a molecular weight of 450.58 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 59060038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).