[(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate

C22H22ClFN4O5S2 — CID 130296300

IUPAC[(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1CC(Nc2ncncc2C(=O)c2cc(Cc3ccccc3)c(Cl)s2)[C@@H](F)[C@@H]1O
InChIInChI=1S/C22H22ClFN4O5S2/c23-21-13(6-12-4-2-1-3-5-12)8-17(34-21)20(30)15-9-26-11-27-22(15)28-16-7-14(19(29)18(16)24)10-33-35(25,31)32/h1-5,8-9,11,14,16,18-19,29H,6-7,10H2,(H2,25,31,32)(H,26,27,28)/t14-,16?,18-,19-/m1/s1
InChIKeyBBKUCLXGFAGUSW-SDHZIKNVSA-N
MW541.03 g/mol
LogP2.73
Rot. Bonds9

About [(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 130296300) has the molecular formula C22H22ClFN4O5S2 and a molecular weight of 541.03 g/mol. Its IUPAC name is [(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID130296300
Molecular FormulaC22H22ClFN4O5S2
Molecular Weight541.03 g/mol
Exact Mass540.07
IUPAC Name[(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1CC(Nc2ncncc2C(=O)c2cc(Cc3ccccc3)c(Cl)s2)[C@@H](F)[C@@H]1O
InChIInChI=1S/C22H22ClFN4O5S2/c23-21-13(6-12-4-2-1-3-5-12)8-17(34-21)20(30)15-9-26-11-27-22(15)28-16-7-14(19(29)18(16)24)10-33-35(25,31)32/h1-5,8-9,11,14,16,18-19,29H,6-7,10H2,(H2,25,31,32)(H,26,27,28)/t14-,16?,18-,19-/m1/s1
InChIKeyBBKUCLXGFAGUSW-SDHZIKNVSA-N
XLogP2.73
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate (CID 130296300) is [(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1CC(Nc2ncncc2C(=O)c2cc(Cc3ccccc3)c(Cl)s2)[C@@H](F)[C@@H]1O.
What is the InChIKey of [(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is BBKUCLXGFAGUSW-SDHZIKNVSA-N. The full InChI is InChI=1S/C22H22ClFN4O5S2/c23-21-13(6-12-4-2-1-3-5-12)8-17(34-21)20(30)15-9-26-11-27-22(15)28-16-7-14(19(29)18(16)24)10-33-35(25,31)32/h1-5,8-9,11,14,16,18-19,29H,6-7,10H2,(H2,25,31,32)(H,26,27,28)/t14-,16?,18-,19-/m1/s1.
What are the key properties of [(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 541.03 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 130296300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).