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

C23H24ClN3O7S3 — CID 161039722

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

[(1R,2S,4S)-4-[[5-[4-(3-chlorophenyl)sulfonyl-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 161039722) has the molecular formula C23H24ClN3O7S3 and a molecular weight of 586.11 g/mol. Its IUPAC name is [(1R,2S,4S)-4-[[5-[4-(3-chlorophenyl)sulfonyl-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-4-[[5-[4-(3-chlorophenyl)sulfonyl-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 161039722
• Molecular Formula: C23H24ClN3O7S3
• Molecular Weight: 586.11 g/mol
• Exact Mass: 585.05
• IUPAC Name: [(1R,2S,4S)-4-[[5-[4-(3-chlorophenyl)sulfonyl-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: Cc1sc(C(=O)c2cncnc2C[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1S(=O)(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C23H24ClN3O7S3/c1-13-22(36(30,31)17-4-2-3-16(24)8-17)9-21(35-13)23(29)18-10-26-12-27-19(18)6-14-5-15(20(28)7-14)11-34-37(25,32)33/h2-4,8-10,12,14-15,20,28H,5-7,11H2,1H3,(H2,25,32,33)/t14-,15+,20-/m0/s1
• InChIKey: ABRYFWANTVCYBQ-MDOVXXIYSA-N
• XLogP: 2.71
• TPSA: 166.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.11
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4S)-4-[[5-[4-(3-chlorophenyl)sulfonyl-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate (CID 161039722) is [(1R,2S,4S)-4-[[5-[4-(3-chlorophenyl)sulfonyl-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate.

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

The canonical SMILES for [(1R,2S,4S)-4-[[5-[4-(3-chlorophenyl)sulfonyl-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate is Cc1sc(C(=O)c2cncnc2C[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1S(=O)(=O)c1cccc(Cl)c1.

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

The InChIKey is ABRYFWANTVCYBQ-MDOVXXIYSA-N. The full InChI is InChI=1S/C23H24ClN3O7S3/c1-13-22(36(30,31)17-4-2-3-16(24)8-17)9-21(35-13)23(29)18-10-26-12-27-19(18)6-14-5-15(20(28)7-14)11-34-37(25,32)33/h2-4,8-10,12,14-15,20,28H,5-7,11H2,1H3,(H2,25,32,33)/t14-,15+,20-/m0/s1.

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

[(1R,2S,4S)-4-[[5-[4-(3-chlorophenyl)sulfonyl-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 586.11 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-4-[[5-[4-(3-chlorophenyl)sulfonyl-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 161039722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).