[(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate

C17H20ClN3O5S — CID 88586466

IUPAC[(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1CC[C@H](Oc2cc(OCc3ccc(Cl)cc3)ncn2)C1
InChIInChI=1S/C17H20ClN3O5S/c18-14-4-1-12(2-5-14)9-24-16-8-17(21-11-20-16)26-15-6-3-13(7-15)10-25-27(19,22)23/h1-2,4-5,8,11,13,15H,3,6-7,9-10H2,(H2,19,22,23)/t13-,15-/m0/s1
InChIKeySSPXUOXMDSCQNV-ZFWWWQNUSA-N
MW413.88 g/mol
LogP2.48
Rot. Bonds8

About [(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate

[(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate (PubChem CID 88586466) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is [(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
PubChem CID88586466
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC Name[(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1CC[C@H](Oc2cc(OCc3ccc(Cl)cc3)ncn2)C1
InChIInChI=1S/C17H20ClN3O5S/c18-14-4-1-12(2-5-14)9-24-16-8-17(21-11-20-16)26-15-6-3-13(7-15)10-25-27(19,22)23/h1-2,4-5,8,11,13,15H,3,6-7,9-10H2,(H2,19,22,23)/t13-,15-/m0/s1
InChIKeySSPXUOXMDSCQNV-ZFWWWQNUSA-N
XLogP2.48
TPSA113.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate (CID 88586466) is [(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1CC[C@H](Oc2cc(OCc3ccc(Cl)cc3)ncn2)C1.
What is the InChIKey of [(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
The InChIKey is SSPXUOXMDSCQNV-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c18-14-4-1-12(2-5-14)9-24-16-8-17(21-11-20-16)26-15-6-3-13(7-15)10-25-27(19,22)23/h1-2,4-5,8,11,13,15H,3,6-7,9-10H2,(H2,19,22,23)/t13-,15-/m0/s1.
What are the key properties of [(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate?
[(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate has a molecular weight of 413.88 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[6-[(4-chlorophenyl)methoxy]pyrimidin-4-yl]oxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 88586466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).