[4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C23H25ClN4O6S2 — CID 166791540

About [4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 166791540) has the molecular formula C23H25ClN4O6S2 and a molecular weight of 553.06 g/mol. Its IUPAC name is [4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 166791540
• Molecular Formula: C23H25ClN4O6S2
• Molecular Weight: 553.06 g/mol
• Exact Mass: 552.09
• IUPAC Name: [4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OCC1CC(Nc2ncncc2C(=O)c2cc(CO)c(Cc3cccc(Cl)c3)s2)CC1O
• InChI: InChI=1S/C23H25ClN4O6S2/c24-16-3-1-2-13(4-16)5-20-14(10-29)7-21(35-20)22(31)18-9-26-12-27-23(18)28-17-6-15(19(30)8-17)11-34-36(25,32)33/h1-4,7,9,12,15,17,19,29-30H,5-6,8,10-11H2,(H2,25,32,33)(H,26,27,28)
• InChIKey: CYPIVBBVTCJUCJ-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 164.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.06
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 166791540) is [4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

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

The canonical SMILES for [4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OCC1CC(Nc2ncncc2C(=O)c2cc(CO)c(Cc3cccc(Cl)c3)s2)CC1O.

What is the InChIKey of [4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The InChIKey is CYPIVBBVTCJUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O6S2/c24-16-3-1-2-13(4-16)5-20-14(10-29)7-21(35-20)22(31)18-9-26-12-27-23(18)28-17-6-15(19(30)8-17)11-34-36(25,32)33/h1-4,7,9,12,15,17,19,29-30H,5-6,8,10-11H2,(H2,25,32,33)(H,26,27,28).

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

[4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 553.06 g/mol, XLogP of 2.28, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 166791540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).