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

C21H20Cl2N4O6S3 — CID 118647693

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

[(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-(3-chlorophenyl)sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118647693) has the molecular formula C21H20Cl2N4O6S3 and a molecular weight of 591.52 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-(3-chlorophenyl)sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-(3-chlorophenyl)sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 118647693
• Molecular Formula: C21H20Cl2N4O6S3
• Molecular Weight: 591.52 g/mol
• Exact Mass: 589.99
• IUPAC Name: [(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-(3-chlorophenyl)sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([S@](=O)c3cccc(Cl)c3)c(Cl)s2)C[C@@H]1O
• InChI: InChI=1S/C21H20Cl2N4O6S3/c22-12-2-1-3-14(5-12)35(30)18-7-17(34-20(18)23)19(29)15-8-25-10-26-21(15)27-13-4-11(16(28)6-13)9-33-36(24,31)32/h1-3,5,7-8,10-11,13,16,28H,4,6,9H2,(H2,24,31,32)(H,25,26,27)/t11-,13-,16+,35-/m1/s1
• InChIKey: UVZUXZGZUSFCBC-RSLSGTJTSA-N
• XLogP: 3.01
• TPSA: 161.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.52
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-(3-chlorophenyl)sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118647693) is [(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-(3-chlorophenyl)sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

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

The canonical SMILES for [(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-(3-chlorophenyl)sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([S@](=O)c3cccc(Cl)c3)c(Cl)s2)C[C@@H]1O.

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

The InChIKey is UVZUXZGZUSFCBC-RSLSGTJTSA-N. The full InChI is InChI=1S/C21H20Cl2N4O6S3/c22-12-2-1-3-14(5-12)35(30)18-7-17(34-20(18)23)19(29)15-8-25-10-26-21(15)27-13-4-11(16(28)6-13)9-33-36(24,31)32/h1-3,5,7-8,10-11,13,16,28H,4,6,9H2,(H2,24,31,32)(H,25,26,27)/t11-,13-,16+,35-/m1/s1.

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

[(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-(3-chlorophenyl)sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 591.52 g/mol, XLogP of 3.01, 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-[5-chloro-4-[(R)-(3-chlorophenyl)sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118647693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).