2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide

C16H27NO3S — CID 65005010

IUPAC2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide
SMILESCCCC(CCC)(COc1cccc(C)c1)CS(N)(=O)=O
InChIInChI=1S/C16H27NO3S/c1-4-9-16(10-5-2,13-21(17,18)19)12-20-15-8-6-7-14(3)11-15/h6-8,11H,4-5,9-10,12-13H2,1-3H3,(H2,17,18,19)
InChIKeyZBXJQHSUSRGHOS-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.25
Rot. Bonds9

About 2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide

2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide (PubChem CID 65005010) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide.

Molecular Properties

Compound Name2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide
PubChem CID65005010
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide
SMILESCCCC(CCC)(COc1cccc(C)c1)CS(N)(=O)=O
InChIInChI=1S/C16H27NO3S/c1-4-9-16(10-5-2,13-21(17,18)19)12-20-15-8-6-7-14(3)11-15/h6-8,11H,4-5,9-10,12-13H2,1-3H3,(H2,17,18,19)
InChIKeyZBXJQHSUSRGHOS-UHFFFAOYSA-N
XLogP3.25
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluorophenoxy)methyl]-2-propylpentane-1-sulfonamide
CID 65005106
2-ethyl-2-[(3-fluoro-4-methylphenoxy)methyl]butane-1-sulfonamide
CID 107171159
2-[(4-ethoxyphenoxy)methyl]-2-ethylbutane-1-sulfonamide
CID 65003642
3-(3-bromophenoxy)-2,2-dimethylpropane-1-sulfonamide
CID 64999626
1-[2-(bromomethyl)-2-propylpentoxy]-3-methoxybenzene
CID 65005885
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide
CID 64999478
ethyl 2-amino-2-cyclopropyl-3-(3-methylphenoxy)propanoate
CID 63919017
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
propyl 2-(3-methylphenoxy)acetate
CID 78907736
2-(3-methylphenoxy)ethyl butanoate
CID 13247559

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide?
The IUPAC name of 2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide (CID 65005010) is 2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide.
What is the SMILES notation for 2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide?
The canonical SMILES for 2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide is CCCC(CCC)(COc1cccc(C)c1)CS(N)(=O)=O.
What is the InChIKey of 2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide?
The InChIKey is ZBXJQHSUSRGHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-4-9-16(10-5-2,13-21(17,18)19)12-20-15-8-6-7-14(3)11-15/h6-8,11H,4-5,9-10,12-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide?
2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide has a molecular weight of 313.46 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenoxy)methyl]-2-propylpentane-1-sulfonamide is sourced from PubChem (CID 65005010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).