[(1R,2S,4S)-4-[[5-[1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate

C22H23Cl2N5O5S — CID 158060603

About [(1R,2S,4S)-4-[[5-[1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4S)-4-[[5-[1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 158060603) has the molecular formula C22H23Cl2N5O5S and a molecular weight of 540.43 g/mol. Its IUPAC name is [(1R,2S,4S)-4-[[5-[1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-4-[[5-[1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 158060603
• Molecular Formula: C22H23Cl2N5O5S
• Molecular Weight: 540.43 g/mol
• Exact Mass: 539.08
• IUPAC Name: [(1R,2S,4S)-4-[[5-[1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(Cc3cc(Cl)ccc3Cl)n2)C[C@@H]1O
• InChI: InChI=1S/C22H23Cl2N5O5S/c23-16-1-2-18(24)14(8-16)10-29-4-3-19(28-29)22(31)17-9-26-12-27-20(17)6-13-5-15(21(30)7-13)11-34-35(25,32)33/h1-4,8-9,12-13,15,21,30H,5-7,10-11H2,(H2,25,32,33)/t13-,15+,21-/m0/s1
• InChIKey: UHYWNNMMJWGOFV-KUUHDYPXSA-N
• XLogP: 2.41
• TPSA: 150.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.43
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4S)-4-[[5-[1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate (CID 158060603) is [(1R,2S,4S)-4-[[5-[1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate.

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

The canonical SMILES for [(1R,2S,4S)-4-[[5-[1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(Cc3cc(Cl)ccc3Cl)n2)C[C@@H]1O.

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

The InChIKey is UHYWNNMMJWGOFV-KUUHDYPXSA-N. The full InChI is InChI=1S/C22H23Cl2N5O5S/c23-16-1-2-18(24)14(8-16)10-29-4-3-19(28-29)22(31)17-9-26-12-27-20(17)6-13-5-15(21(30)7-13)11-34-35(25,32)33/h1-4,8-9,12-13,15,21,30H,5-7,10-11H2,(H2,25,32,33)/t13-,15+,21-/m0/s1.

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

[(1R,2S,4S)-4-[[5-[1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 540.43 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-4-[[5-[1-[(2,5-dichlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 158060603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).