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

C24H28ClN5O5S2 — CID 151386372

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

[(1R,2S,4R)-4-[[5-[4-[(R)-(3-chlorophenyl)-(dimethylamino)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (PubChem CID 151386372) has the molecular formula C24H28ClN5O5S2 and a molecular weight of 566.11 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[(R)-(3-chlorophenyl)-(dimethylamino)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[4-[(R)-(3-chlorophenyl)-(dimethylamino)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
• PubChem CID: 151386372
• Molecular Formula: C24H28ClN5O5S2
• Molecular Weight: 566.11 g/mol
• Exact Mass: 565.12
• IUPAC Name: [(1R,2S,4R)-4-[[5-[4-[(R)-(3-chlorophenyl)-(dimethylamino)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
• SMILES: CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@@H](c3cccc(Cl)c3)N(C)C)cs2)C[C@@H]1O
• InChI: InChI=1S/C24H28ClN5O5S2/c1-26-37(33,34)35-20-10-17(9-19(20)31)29-24-18(11-27-13-28-24)23(32)21-8-15(12-36-21)22(30(2)3)14-5-4-6-16(25)7-14/h4-8,11-13,17,19-20,22,26,31H,9-10H2,1-3H3,(H,27,28,29)/t17-,19+,20-,22-/m1/s1
• InChIKey: OTMKFHLMERVPKM-UGGKCQTMSA-N
• XLogP: 2.86
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.11
LogP ≤ 5	2.86
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-[(R)-(3-chlorophenyl)-(dimethylamino)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(R)-(3-chlorophenyl)-(dimethylamino)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (CID 151386372) is [(1R,2S,4R)-4-[[5-[4-[(R)-(3-chlorophenyl)-(dimethylamino)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

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

The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-[(R)-(3-chlorophenyl)-(dimethylamino)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@@H](c3cccc(Cl)c3)N(C)C)cs2)C[C@@H]1O.

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

The InChIKey is OTMKFHLMERVPKM-UGGKCQTMSA-N. The full InChI is InChI=1S/C24H28ClN5O5S2/c1-26-37(33,34)35-20-10-17(9-19(20)31)29-24-18(11-27-13-28-24)23(32)21-8-15(12-36-21)22(30(2)3)14-5-4-6-16(25)7-14/h4-8,11-13,17,19-20,22,26,31H,9-10H2,1-3H3,(H,27,28,29)/t17-,19+,20-,22-/m1/s1.

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

[(1R,2S,4R)-4-[[5-[4-[(R)-(3-chlorophenyl)-(dimethylamino)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate has a molecular weight of 566.11 g/mol, XLogP of 2.86, 10 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-[(R)-(3-chlorophenyl)-(dimethylamino)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is sourced from PubChem (CID 151386372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).