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

C26H30ClN5O5S2 — CID 118629014

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

[(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)-1-methylpyrrolidin-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118629014) has the molecular formula C26H30ClN5O5S2 and a molecular weight of 592.14 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)-1-methylpyrrolidin-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)-1-methylpyrrolidin-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 118629014
• Molecular Formula: C26H30ClN5O5S2
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.14
• IUPAC Name: [(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)-1-methylpyrrolidin-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: CN1CCC[C@@]1(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
• InChI: InChI=1S/C26H30ClN5O5S2/c1-32-7-3-6-26(32,17-4-2-5-19(27)9-17)18-10-23(38-14-18)24(34)21-12-29-15-30-25(21)31-20-8-16(22(33)11-20)13-37-39(28,35)36/h2,4-5,9-10,12,14-16,20,22,33H,3,6-8,11,13H2,1H3,(H2,28,35,36)(H,29,30,31)/t16-,20-,22+,26-/m1/s1
• InChIKey: XOLHFNOLUOEBQZ-VHSPKFAWSA-N
• XLogP: 3.16
• TPSA: 147.74 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	592.14
LogP ≤ 5	3.16
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)-1-methylpyrrolidin-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)-1-methylpyrrolidin-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118629014) is [(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)-1-methylpyrrolidin-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)-1-methylpyrrolidin-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)-1-methylpyrrolidin-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is CN1CCC[C@@]1(c1cccc(Cl)c1)c1csc(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-[(2R)-2-(3-chlorophenyl)-1-methylpyrrolidin-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The InChIKey is XOLHFNOLUOEBQZ-VHSPKFAWSA-N. The full InChI is InChI=1S/C26H30ClN5O5S2/c1-32-7-3-6-26(32,17-4-2-5-19(27)9-17)18-10-23(38-14-18)24(34)21-12-29-15-30-25(21)31-20-8-16(22(33)11-20)13-37-39(28,35)36/h2,4-5,9-10,12,14-16,20,22,33H,3,6-8,11,13H2,1H3,(H2,28,35,36)(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)-1-methylpyrrolidin-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

[(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)-1-methylpyrrolidin-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 592.14 g/mol, XLogP of 3.16, 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)-1-methylpyrrolidin-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118629014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).