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

C22H23ClN4O6S — CID 118639038

IUPAC[(1R,2S,4R)-4-[[5-[5-[(3-chlorophenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc(Cc3cccc(Cl)c3)o2)C[C@@H]1O
InChIInChI=1S/C22H23ClN4O6S/c23-15-3-1-2-13(6-15)7-17-4-5-20(33-17)21(29)18-10-25-12-26-22(18)27-16-8-14(19(28)9-16)11-32-34(24,30)31/h1-6,10,12,14,16,19,28H,7-9,11H2,(H2,24,30,31)(H,25,26,27)/t14-,16-,19+/m1/s1
InChIKeyDHVKOHGSUUTLRI-OGWOLHLISA-N
MW506.97 g/mol
LogP2.32
Rot. Bonds9

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

[(1R,2S,4R)-4-[[5-[5-[(3-chlorophenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118639038) has the molecular formula C22H23ClN4O6S and a molecular weight of 506.97 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[5-[(3-chlorophenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[5-[(3-chlorophenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID118639038
Molecular FormulaC22H23ClN4O6S
Molecular Weight506.97 g/mol
Exact Mass506.10
IUPAC Name[(1R,2S,4R)-4-[[5-[5-[(3-chlorophenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc(Cc3cccc(Cl)c3)o2)C[C@@H]1O
InChIInChI=1S/C22H23ClN4O6S/c23-15-3-1-2-13(6-15)7-17-4-5-20(33-17)21(29)18-10-25-12-26-22(18)27-16-8-14(19(28)9-16)11-32-34(24,30)31/h1-6,10,12,14,16,19,28H,7-9,11H2,(H2,24,30,31)(H,25,26,27)/t14-,16-,19+/m1/s1
InChIKeyDHVKOHGSUUTLRI-OGWOLHLISA-N
XLogP2.32
TPSA157.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R,2S,4R)-4-[[5-[5-[(3-chlorophenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[5-[(3-chlorophenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[5-[(3-chlorophenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118639038) is [(1R,2S,4R)-4-[[5-[5-[(3-chlorophenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[5-[(3-chlorophenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[5-[(3-chlorophenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc(Cc3cccc(Cl)c3)o2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[5-[(3-chlorophenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is DHVKOHGSUUTLRI-OGWOLHLISA-N. The full InChI is InChI=1S/C22H23ClN4O6S/c23-15-3-1-2-13(6-15)7-17-4-5-20(33-17)21(29)18-10-25-12-26-22(18)27-16-8-14(19(28)9-16)11-32-34(24,30)31/h1-6,10,12,14,16,19,28H,7-9,11H2,(H2,24,30,31)(H,25,26,27)/t14-,16-,19+/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[5-[(3-chlorophenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[5-[(3-chlorophenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 506.97 g/mol, XLogP of 2.32, 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-[5-[(3-chlorophenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118639038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).