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

C21H20Cl2N4O4S3 — CID 139354307

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

[(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 139354307) has the molecular formula C21H20Cl2N4O4S3 and a molecular weight of 559.52 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 139354307
• Molecular Formula: C21H20Cl2N4O4S3
• Molecular Weight: 559.52 g/mol
• Exact Mass: 558.00
• IUPAC Name: [(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(=O)c2cc(Sc3cccc(Cl)c3)c(Cl)s2)C1
• InChI: InChI=1S/C21H20Cl2N4O4S3/c22-13-2-1-3-15(7-13)32-18-8-17(33-20(18)23)19(28)16-9-25-11-26-21(16)27-14-5-4-12(6-14)10-31-34(24,29)30/h1-3,7-9,11-12,14H,4-6,10H2,(H2,24,29,30)(H,25,26,27)/t12-,14+/m1/s1
• InChIKey: YYCNCLYWONBUNY-OCCSQVGLSA-N
• XLogP: 5.03
• TPSA: 124.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 139354307) is [(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

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

The canonical SMILES for [(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(=O)c2cc(Sc3cccc(Cl)c3)c(Cl)s2)C1.

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

The InChIKey is YYCNCLYWONBUNY-OCCSQVGLSA-N. The full InChI is InChI=1S/C21H20Cl2N4O4S3/c22-13-2-1-3-15(7-13)32-18-8-17(33-20(18)23)19(28)16-9-25-11-26-21(16)27-14-5-4-12(6-14)10-31-34(24,29)30/h1-3,7-9,11-12,14H,4-6,10H2,(H2,24,29,30)(H,25,26,27)/t12-,14+/m1/s1.

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

[(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 559.52 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 139354307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).