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

C21H21ClN4O7S — CID 118638958

IUPAC[(1R,2R,3S,4R)-4-[[5-[5-(2-chlorophenyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc(-c3ccccc3Cl)o2)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H21ClN4O7S/c22-14-4-2-1-3-12(14)16-5-6-17(33-16)19(28)13-8-24-10-25-21(13)26-15-7-11(18(27)20(15)29)9-32-34(23,30)31/h1-6,8,10-11,15,18,20,27,29H,7,9H2,(H2,23,30,31)(H,24,25,26)/t11-,15-,18-,20+/m1/s1
InChIKeyZRXJRPCREKSXLD-JGZGQIEPSA-N
MW508.94 g/mol
LogP1.36
Rot. Bonds8

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

[(1R,2R,3S,4R)-4-[[5-[5-(2-chlorophenyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 118638958) has the molecular formula C21H21ClN4O7S and a molecular weight of 508.94 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[5-[5-(2-chlorophenyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[5-[5-(2-chlorophenyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID118638958
Molecular FormulaC21H21ClN4O7S
Molecular Weight508.94 g/mol
Exact Mass508.08
IUPAC Name[(1R,2R,3S,4R)-4-[[5-[5-(2-chlorophenyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc(-c3ccccc3Cl)o2)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H21ClN4O7S/c22-14-4-2-1-3-12(14)16-5-6-17(33-16)19(28)13-8-24-10-25-21(13)26-15-7-11(18(27)20(15)29)9-32-34(23,30)31/h1-6,8,10-11,15,18,20,27,29H,7,9H2,(H2,23,30,31)(H,24,25,26)/t11-,15-,18-,20+/m1/s1
InChIKeyZRXJRPCREKSXLD-JGZGQIEPSA-N
XLogP1.36
TPSA177.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.94
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[[5-[5-(2-chlorophenyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[[5-[5-(2-chlorophenyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 118638958) is [(1R,2R,3S,4R)-4-[[5-[5-(2-chlorophenyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[[5-[5-(2-chlorophenyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[5-[5-(2-chlorophenyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc(-c3ccccc3Cl)o2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[5-[5-(2-chlorophenyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is ZRXJRPCREKSXLD-JGZGQIEPSA-N. The full InChI is InChI=1S/C21H21ClN4O7S/c22-14-4-2-1-3-12(14)16-5-6-17(33-16)19(28)13-8-24-10-25-21(13)26-15-7-11(18(27)20(15)29)9-32-34(23,30)31/h1-6,8,10-11,15,18,20,27,29H,7,9H2,(H2,23,30,31)(H,24,25,26)/t11-,15-,18-,20+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[5-[5-(2-chlorophenyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[5-[5-(2-chlorophenyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 508.94 g/mol, XLogP of 1.36, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[[5-[5-(2-chlorophenyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118638958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).