4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide

C22H25FN2O4S2 — CID 25490735

About 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide

4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide (PubChem CID 25490735) has the molecular formula C22H25FN2O4S2 and a molecular weight of 464.58 g/mol. Its IUPAC name is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
• PubChem CID: 25490735
• Molecular Formula: C22H25FN2O4S2
• Molecular Weight: 464.58 g/mol
• Exact Mass: 464.12
• IUPAC Name: 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
• SMILES: C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H]3CCSc4ccc(F)cc43)cc2)C[C@@H](C)O1
• InChI: InChI=1S/C22H25FN2O4S2/c1-14-12-25(13-15(2)29-14)31(27,28)18-6-3-16(4-7-18)22(26)24-20-9-10-30-21-8-5-17(23)11-19(20)21/h3-8,11,14-15,20H,9-10,12-13H2,1-2H3,(H,24,26)/t14-,15-,20+/m1/s1
• InChIKey: XZXMBAIHPGHKFD-SXGZJXTBSA-N
• XLogP: 3.59
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide?

The IUPAC name of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide (CID 25490735) is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide.

What is the SMILES notation for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide?

The canonical SMILES for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide is C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H]3CCSc4ccc(F)cc43)cc2)C[C@@H](C)O1.

What is the InChIKey of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide?

The InChIKey is XZXMBAIHPGHKFD-SXGZJXTBSA-N. The full InChI is InChI=1S/C22H25FN2O4S2/c1-14-12-25(13-15(2)29-14)31(27,28)18-6-3-16(4-7-18)22(26)24-20-9-10-30-21-8-5-17(23)11-19(20)21/h3-8,11,14-15,20H,9-10,12-13H2,1-2H3,(H,24,26)/t14-,15-,20+/m1/s1.

What are the key properties of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide?

4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide has a molecular weight of 464.58 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide is sourced from PubChem (CID 25490735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).