[(1R,2S,4R)-4-[[5-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C23H25ClN4O7S — CID 118628600

About [(1R,2S,4R)-4-[[5-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118628600) has the molecular formula C23H25ClN4O7S and a molecular weight of 536.99 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 118628600
• Molecular Formula: C23H25ClN4O7S
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.11
• IUPAC Name: [(1R,2S,4R)-4-[[5-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: C[C@@](O)(c1cccc(Cl)c1)c1coc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
• InChI: InChI=1S/C23H25ClN4O7S/c1-23(31,14-3-2-4-16(24)6-14)15-7-20(34-11-15)21(30)18-9-26-12-27-22(18)28-17-5-13(19(29)8-17)10-35-36(25,32)33/h2-4,6-7,9,11-13,17,19,29,31H,5,8,10H2,1H3,(H2,25,32,33)(H,26,27,28)/t13-,17-,19+,23-/m1/s1
• InChIKey: PTWIZMGPNBKZLU-YGVWJJJNSA-N
• XLogP: 1.98
• TPSA: 177.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118628600) is [(1R,2S,4R)-4-[[5-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2S,4R)-4-[[5-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is C[C@@](O)(c1cccc(Cl)c1)c1coc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1.

What is the InChIKey of [(1R,2S,4R)-4-[[5-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The InChIKey is PTWIZMGPNBKZLU-YGVWJJJNSA-N. The full InChI is InChI=1S/C23H25ClN4O7S/c1-23(31,14-3-2-4-16(24)6-14)15-7-20(34-11-15)21(30)18-9-26-12-27-22(18)28-17-5-13(19(29)8-17)10-35-36(25,32)33/h2-4,6-7,9,11-13,17,19,29,31H,5,8,10H2,1H3,(H2,25,32,33)(H,26,27,28)/t13-,17-,19+,23-/m1/s1.

What are the key properties of [(1R,2S,4R)-4-[[5-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

[(1R,2S,4R)-4-[[5-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 536.99 g/mol, XLogP of 1.98, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118628600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).