2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate

C16H25NO7S2 — CID 146219495

IUPAC2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCCNS(=O)(=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C16H25NO7S2/c1-25(18,19)24-11-10-22-9-3-8-17-26(20,21)16-5-2-4-15(12-16)23-13-14-6-7-14/h2,4-5,12,14,17H,3,6-11,13H2,1H3
InChIKeyRGFGYRKLXVROEI-UHFFFAOYSA-N
MW407.51 g/mol
LogP1.14
Rot. Bonds13

About 2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate

2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate (PubChem CID 146219495) has the molecular formula C16H25NO7S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate
PubChem CID146219495
Molecular FormulaC16H25NO7S2
Molecular Weight407.51 g/mol
Exact Mass407.11
IUPAC Name2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCCNS(=O)(=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C16H25NO7S2/c1-25(18,19)24-11-10-22-9-3-8-17-26(20,21)16-5-2-4-15(12-16)23-13-14-6-7-14/h2,4-5,12,14,17H,3,6-11,13H2,1H3
InChIKeyRGFGYRKLXVROEI-UHFFFAOYSA-N
XLogP1.14
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(cyclopropylmethoxy)-N-[3-[2-(2,4-dioxoimidazolidin-1-yl)ethoxy]propyl]benzenesulfonamide
CID 134542844
N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide
CID 58218228
3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxoimidazolidin-1-yl)hex-4-enyl]benzenesulfonamide
CID 134553638
N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine
CID 55093216
3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 47121937
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391739
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391738
4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide
CID 106832968
N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine
CID 62583799
N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide
CID 34111480
methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
CID 31769281
N-[5-[3-(cyclopropylmethoxy)anilino]pentyl]-2-methylpropane-2-sulfonamide
CID 70939642

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate?
The IUPAC name of 2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate (CID 146219495) is 2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCCCNS(=O)(=O)c1cccc(OCC2CC2)c1.
What is the InChIKey of 2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate?
The InChIKey is RGFGYRKLXVROEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7S2/c1-25(18,19)24-11-10-22-9-3-8-17-26(20,21)16-5-2-4-15(12-16)23-13-14-6-7-14/h2,4-5,12,14,17H,3,6-11,13H2,1H3.
What are the key properties of 2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate?
2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate has a molecular weight of 407.51 g/mol, XLogP of 1.14, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(cyclopropylmethoxy)phenyl]sulfonylamino]propoxy]ethyl methanesulfonate is sourced from PubChem (CID 146219495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).