[(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid

C22H22ClFN4O5S2 — CID 139343130

About [(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid

[(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid (PubChem CID 139343130) has the molecular formula C22H22ClFN4O5S2 and a molecular weight of 541.03 g/mol. Its IUPAC name is [(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid.

Molecular Properties

• Compound Name: [(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid
• PubChem CID: 139343130
• Molecular Formula: C22H22ClFN4O5S2
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.07
• IUPAC Name: [(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid
• SMILES: O=C(c1cc(Cc2ccccc2)c(Cl)s1)c1cncnc1N[C@@H]1C[C@H](CNS(=O)(=O)O)[C@@H](O)[C@@H]1F
• InChI: InChI=1S/C22H22ClFN4O5S2/c23-21-13(6-12-4-2-1-3-5-12)8-17(34-21)20(30)15-10-25-11-26-22(15)28-16-7-14(19(29)18(16)24)9-27-35(31,32)33/h1-5,8,10-11,14,16,18-19,27,29H,6-7,9H2,(H,25,26,28)(H,31,32,33)/t14-,16-,18-,19-/m1/s1
• InChIKey: VBRHQZAXIKYDKF-YCEFEEMOSA-N
• XLogP: 2.91
• TPSA: 141.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid?

The IUPAC name of [(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid (CID 139343130) is [(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid.

What is the SMILES notation for [(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid?

The canonical SMILES for [(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid is O=C(c1cc(Cc2ccccc2)c(Cl)s1)c1cncnc1N[C@@H]1C[C@H](CNS(=O)(=O)O)[C@@H](O)[C@@H]1F.

What is the InChIKey of [(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid?

The InChIKey is VBRHQZAXIKYDKF-YCEFEEMOSA-N. The full InChI is InChI=1S/C22H22ClFN4O5S2/c23-21-13(6-12-4-2-1-3-5-12)8-17(34-21)20(30)15-10-25-11-26-22(15)28-16-7-14(19(29)18(16)24)9-27-35(31,32)33/h1-5,8,10-11,14,16,18-19,27,29H,6-7,9H2,(H,25,26,28)(H,31,32,33)/t14-,16-,18-,19-/m1/s1.

What are the key properties of [(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid?

[(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid has a molecular weight of 541.03 g/mol, XLogP of 2.91, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,4R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methylsulfamic acid is sourced from PubChem (CID 139343130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).