[(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C18H24N4O4S — CID 59671343

IUPAC[(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Nc2cc(CCc3ccccc3)ncn2)C[C@@H]1O
InChIInChI=1S/C18H24N4O4S/c19-27(24,25)26-11-14-8-16(9-17(14)23)22-18-10-15(20-12-21-18)7-6-13-4-2-1-3-5-13/h1-5,10,12,14,16-17,23H,6-9,11H2,(H2,19,24,25)(H,20,21,22)/t14-,16+,17-/m0/s1
InChIKeyCLKAMYMBIRKTSG-UAGQMJEPSA-N
MW392.48 g/mol
LogP1.03
Rot. Bonds8

About [(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 59671343) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is [(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID59671343
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name[(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Nc2cc(CCc3ccccc3)ncn2)C[C@@H]1O
InChIInChI=1S/C18H24N4O4S/c19-27(24,25)26-11-14-8-16(9-17(14)23)22-18-10-15(20-12-21-18)7-6-13-4-2-1-3-5-13/h1-5,10,12,14,16-17,23H,6-9,11H2,(H2,19,24,25)(H,20,21,22)/t14-,16+,17-/m0/s1
InChIKeyCLKAMYMBIRKTSG-UAGQMJEPSA-N
XLogP1.03
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 59671343) is [(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2cc(CCc3ccccc3)ncn2)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is CLKAMYMBIRKTSG-UAGQMJEPSA-N. The full InChI is InChI=1S/C18H24N4O4S/c19-27(24,25)26-11-14-8-16(9-17(14)23)22-18-10-15(20-12-21-18)7-6-13-4-2-1-3-5-13/h1-5,10,12,14,16-17,23H,6-9,11H2,(H2,19,24,25)(H,20,21,22)/t14-,16+,17-/m0/s1.
What are the key properties of [(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 392.48 g/mol, XLogP of 1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-hydroxy-4-[[6-(2-phenylethyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 59671343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).