[4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide

C14H20ClNO4S — CID 65006047

IUPAC[4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide
SMILESCc1cc(OCC2(CS(N)(=O)=O)CCOCC2)ccc1Cl
InChIInChI=1S/C14H20ClNO4S/c1-11-8-12(2-3-13(11)15)20-9-14(10-21(16,17)18)4-6-19-7-5-14/h2-3,8H,4-7,9-10H2,1H3,(H2,16,17,18)
InChIKeyRYOHJNPGDDVMPJ-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.11
Rot. Bonds5

About [4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide

[4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide (PubChem CID 65006047) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is [4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide.

Molecular Properties

Compound Name[4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide
PubChem CID65006047
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name[4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide
SMILESCc1cc(OCC2(CS(N)(=O)=O)CCOCC2)ccc1Cl
InChIInChI=1S/C14H20ClNO4S/c1-11-8-12(2-3-13(11)15)20-9-14(10-21(16,17)18)4-6-19-7-5-14/h2-3,8H,4-7,9-10H2,1H3,(H2,16,17,18)
InChIKeyRYOHJNPGDDVMPJ-UHFFFAOYSA-N
XLogP2.11
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide?
The IUPAC name of [4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide (CID 65006047) is [4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide.
What is the SMILES notation for [4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide?
The canonical SMILES for [4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide is Cc1cc(OCC2(CS(N)(=O)=O)CCOCC2)ccc1Cl.
What is the InChIKey of [4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide?
The InChIKey is RYOHJNPGDDVMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-11-8-12(2-3-13(11)15)20-9-14(10-21(16,17)18)4-6-19-7-5-14/h2-3,8H,4-7,9-10H2,1H3,(H2,16,17,18).
What are the key properties of [4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide?
[4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide has a molecular weight of 333.84 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide is sourced from PubChem (CID 65006047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).