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

C23H25ClN4O5S2 — CID 118628779

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

[(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118628779) has the molecular formula C23H25ClN4O5S2 and a molecular weight of 537.06 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 118628779
• Molecular Formula: C23H25ClN4O5S2
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.10
• IUPAC Name: [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: C[C@@H](c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
• InChI: InChI=1S/C23H25ClN4O5S2/c1-13(14-3-2-4-17(24)5-14)16-7-21(34-11-16)22(30)19-9-26-12-27-23(19)28-18-6-15(20(29)8-18)10-33-35(25,31)32/h2-5,7,9,11-13,15,18,20,29H,6,8,10H2,1H3,(H2,25,31,32)(H,26,27,28)/t13-,15+,18+,20-/m0/s1
• InChIKey: VGYQRRZWURTPID-FSPMTTQMSA-N
• XLogP: 3.35
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118628779) is [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

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

The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is C[C@@H](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-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The InChIKey is VGYQRRZWURTPID-FSPMTTQMSA-N. The full InChI is InChI=1S/C23H25ClN4O5S2/c1-13(14-3-2-4-17(24)5-14)16-7-21(34-11-16)22(30)19-9-26-12-27-23(19)28-18-6-15(20(29)8-18)10-33-35(25,31)32/h2-5,7,9,11-13,15,18,20,29H,6,8,10H2,1H3,(H2,25,31,32)(H,26,27,28)/t13-,15+,18+,20-/m0/s1.

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

[(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 537.06 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118628779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).