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

C21H22N4O8S2 — CID 118638962

IUPAC[(1R,2S,4R)-4-[[5-[5-(benzenesulfonyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc(S(=O)(=O)c3ccccc3)o2)C[C@@H]1O
InChIInChI=1S/C21H22N4O8S2/c22-35(30,31)32-11-13-8-14(9-17(13)26)25-21-16(10-23-12-24-21)20(27)18-6-7-19(33-18)34(28,29)15-4-2-1-3-5-15/h1-7,10,12-14,17,26H,8-9,11H2,(H2,22,30,31)(H,23,24,25)/t13-,14-,17+/m1/s1
InChIKeyWZCRAFZQFCFIAO-CPUCHLNUSA-N
MW522.56 g/mol
LogP0.90
Rot. Bonds9

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

[(1R,2S,4R)-4-[[5-[5-(benzenesulfonyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118638962) has the molecular formula C21H22N4O8S2 and a molecular weight of 522.56 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[5-(benzenesulfonyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[5-(benzenesulfonyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID118638962
Molecular FormulaC21H22N4O8S2
Molecular Weight522.56 g/mol
Exact Mass522.09
IUPAC Name[(1R,2S,4R)-4-[[5-[5-(benzenesulfonyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc(S(=O)(=O)c3ccccc3)o2)C[C@@H]1O
InChIInChI=1S/C21H22N4O8S2/c22-35(30,31)32-11-13-8-14(9-17(13)26)25-21-16(10-23-12-24-21)20(27)18-6-7-19(33-18)34(28,29)15-4-2-1-3-5-15/h1-7,10,12-14,17,26H,8-9,11H2,(H2,22,30,31)(H,23,24,25)/t13-,14-,17+/m1/s1
InChIKeyWZCRAFZQFCFIAO-CPUCHLNUSA-N
XLogP0.90
TPSA191.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[5-(benzenesulfonyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[5-(benzenesulfonyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118638962) is [(1R,2S,4R)-4-[[5-[5-(benzenesulfonyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[5-(benzenesulfonyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[5-(benzenesulfonyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc(S(=O)(=O)c3ccccc3)o2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[5-(benzenesulfonyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is WZCRAFZQFCFIAO-CPUCHLNUSA-N. The full InChI is InChI=1S/C21H22N4O8S2/c22-35(30,31)32-11-13-8-14(9-17(13)26)25-21-16(10-23-12-24-21)20(27)18-6-7-19(33-18)34(28,29)15-4-2-1-3-5-15/h1-7,10,12-14,17,26H,8-9,11H2,(H2,22,30,31)(H,23,24,25)/t13-,14-,17+/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[5-(benzenesulfonyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[5-(benzenesulfonyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 522.56 g/mol, XLogP of 0.90, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[5-(benzenesulfonyl)furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118638962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).