N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate

C11H16NO6S- — CID 3706704

IUPACN-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate
SMILESCOc1cccc(OCC(O)CN(C)S(=O)(=O)[O-])c1
InChIInChI=1S/C11H17NO6S/c1-12(19(14,15)16)7-9(13)8-18-11-5-3-4-10(6-11)17-2/h3-6,9,13H,7-8H2,1-2H3,(H,14,15,16)/p-1
InChIKeyQSXOTNWHAHAJQE-UHFFFAOYSA-M
MW290.32 g/mol
LogP-0.17
Rot. Bonds7

About N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate

N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate (PubChem CID 3706704) has the molecular formula C11H16NO6S- and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate.

Molecular Properties

Compound NameN-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate
PubChem CID3706704
Molecular FormulaC11H16NO6S-
Molecular Weight290.32 g/mol
Exact Mass290.07
IUPAC NameN-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate
SMILESCOc1cccc(OCC(O)CN(C)S(=O)(=O)[O-])c1
InChIInChI=1S/C11H17NO6S/c1-12(19(14,15)16)7-9(13)8-18-11-5-3-4-10(6-11)17-2/h3-6,9,13H,7-8H2,1-2H3,(H,14,15,16)/p-1
InChIKeyQSXOTNWHAHAJQE-UHFFFAOYSA-M
XLogP-0.17
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methyl-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 125025761
N-(2-hydroxy-3-methoxypropyl)-3-methoxy-N-methylbenzenesulfonamide
CID 81258385
1-(3-methoxyphenoxy)-5-methylhexan-2-ol
CID 157099262
1-iodo-3-(3-methoxyphenoxy)propan-2-ol
CID 86028408
1-[benzyl-[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 132585804
1-(3-aminophenoxy)-3-(3-methoxyphenoxy)propan-2-ol
CID 62269535
2-hydroxy-3-(3-methoxyphenoxy)propanoic acid
CID 105465737
3-hydroxy-4-(3-methoxyphenoxy)butanenitrile
CID 13010437
1-(3-methoxyphenoxy)-3-(1-methylsulfonylpropan-2-ylamino)propan-2-ol
CID 64642037
1-(furan-2-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 117246144
2-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-2-methylpropanamide
CID 61219801
4-fluoro-N-(2-hydroxy-3-phenoxypropyl)-N-methylbenzenesulfonamide
CID 122132161

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate?
The IUPAC name of N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate (CID 3706704) is N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate.
What is the SMILES notation for N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate?
The canonical SMILES for N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate is COc1cccc(OCC(O)CN(C)S(=O)(=O)[O-])c1.
What is the InChIKey of N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate?
The InChIKey is QSXOTNWHAHAJQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17NO6S/c1-12(19(14,15)16)7-9(13)8-18-11-5-3-4-10(6-11)17-2/h3-6,9,13H,7-8H2,1-2H3,(H,14,15,16)/p-1.
What are the key properties of N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate?
N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate has a molecular weight of 290.32 g/mol, XLogP of -0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate is sourced from PubChem (CID 3706704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).