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

C26H29ClN4O6S2 — CID 118628973

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

[(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)oxan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118628973) has the molecular formula C26H29ClN4O6S2 and a molecular weight of 593.13 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)oxan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)oxan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 118628973
• Molecular Formula: C26H29ClN4O6S2
• Molecular Weight: 593.13 g/mol
• Exact Mass: 592.12
• IUPAC Name: [(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)oxan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([C@]3(c4cccc(Cl)c4)CCCCO3)cs2)C[C@@H]1O
• InChI: InChI=1S/C26H29ClN4O6S2/c27-19-5-3-4-17(9-19)26(6-1-2-7-36-26)18-10-23(38-14-18)24(33)21-12-29-15-30-25(21)31-20-8-16(22(32)11-20)13-37-39(28,34)35/h3-5,9-10,12,14-16,20,22,32H,1-2,6-8,11,13H2,(H2,28,34,35)(H,29,30,31)/t16-,20-,22+,26-/m1/s1
• InChIKey: IRIGNUFMMBUNNH-VHSPKFAWSA-N
• XLogP: 3.64
• TPSA: 153.73 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	593.13
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)oxan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118628973) is [(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)oxan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

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

The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)oxan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([C@]3(c4cccc(Cl)c4)CCCCO3)cs2)C[C@@H]1O.

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

The InChIKey is IRIGNUFMMBUNNH-VHSPKFAWSA-N. The full InChI is InChI=1S/C26H29ClN4O6S2/c27-19-5-3-4-17(9-19)26(6-1-2-7-36-26)18-10-23(38-14-18)24(33)21-12-29-15-30-25(21)31-20-8-16(22(32)11-20)13-37-39(28,34)35/h3-5,9-10,12,14-16,20,22,32H,1-2,6-8,11,13H2,(H2,28,34,35)(H,29,30,31)/t16-,20-,22+,26-/m1/s1.

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

[(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)oxan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 593.13 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)oxan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118628973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).