[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C23H23F3N4O6S3 — CID 118647782

About [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 118647782) has the molecular formula C23H23F3N4O6S3 and a molecular weight of 604.65 g/mol. Its IUPAC name is [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 118647782
• Molecular Formula: C23H23F3N4O6S3
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.07
• IUPAC Name: [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[S@@](=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H23F3N4O6S3/c1-12-20(38(33)16-4-2-3-14(6-16)23(24,25)26)8-19(37-12)21(32)17-9-28-11-29-22(17)30-15-5-13(18(31)7-15)10-36-39(27,34)35/h2-4,6,8-9,11,13,15,18,31H,5,7,10H2,1H3,(H2,27,34,35)(H,28,29,30)/t13-,15-,18+,38+/m1/s1
• InChIKey: JHCNFTALYWRNLE-YBAYGMAWSA-N
• XLogP: 3.03
• TPSA: 161.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 118647782) is [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[S@@](=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is JHCNFTALYWRNLE-YBAYGMAWSA-N. The full InChI is InChI=1S/C23H23F3N4O6S3/c1-12-20(38(33)16-4-2-3-14(6-16)23(24,25)26)8-19(37-12)21(32)17-9-28-11-29-22(17)30-15-5-13(18(31)7-15)10-36-39(27,34)35/h2-4,6,8-9,11,13,15,18,31H,5,7,10H2,1H3,(H2,27,34,35)(H,28,29,30)/t13-,15-,18+,38+/m1/s1.

What are the key properties of [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 604.65 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 118647782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).