3-heptoxy-2-phenylpropane-1-sulfonamide

C16H27NO3S — CID 65015525

IUPAC3-heptoxy-2-phenylpropane-1-sulfonamide
SMILESCCCCCCCOCC(CS(N)(=O)=O)c1ccccc1
InChIInChI=1S/C16H27NO3S/c1-2-3-4-5-9-12-20-13-16(14-21(17,18)19)15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H2,17,18,19)
InChIKeyJFFFFJRYQPRNCI-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.05
Rot. Bonds11

About 3-heptoxy-2-phenylpropane-1-sulfonamide

3-heptoxy-2-phenylpropane-1-sulfonamide (PubChem CID 65015525) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 3-heptoxy-2-phenylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-heptoxy-2-phenylpropane-1-sulfonamide
PubChem CID65015525
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name3-heptoxy-2-phenylpropane-1-sulfonamide
SMILESCCCCCCCOCC(CS(N)(=O)=O)c1ccccc1
InChIInChI=1S/C16H27NO3S/c1-2-3-4-5-9-12-20-13-16(14-21(17,18)19)15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H2,17,18,19)
InChIKeyJFFFFJRYQPRNCI-UHFFFAOYSA-N
XLogP3.05
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hexoxy-2-phenylpropane-1-sulfonyl chloride
CID 65015462
2-phenyl-3-(2-propan-2-yloxyethoxy)propane-1-sulfonamide
CID 65015331
3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-phenylpropane-1-sulfonamide
CID 115943054
2-pentoxy-1-phenylethanamine
CID 43275081
1-octoxypropan-2-ylbenzene
CID 77473849
1-(2-phenyltridecoxy)tridecan-2-ylbenzene
CID 175374761
2-(hexoxymethyl)-3-methylbutane-1-sulfonamide
CID 65013146
N-ethyl-2-heptoxy-1-phenylethanamine
CID 63475443
7-phenyldodecyl hydrogen carbonate
CID 67181032
3-(3-methylcyclohexyl)oxy-2-phenylpropane-1-sulfonamide
CID 65014994
octyl 4-amino-3-phenylbutanoate
CID 69403918
dihexyl 2-phenylpropanedioate
CID 19931020

Frequently Asked Questions

What is the IUPAC name of 3-heptoxy-2-phenylpropane-1-sulfonamide?
The IUPAC name of 3-heptoxy-2-phenylpropane-1-sulfonamide (CID 65015525) is 3-heptoxy-2-phenylpropane-1-sulfonamide.
What is the SMILES notation for 3-heptoxy-2-phenylpropane-1-sulfonamide?
The canonical SMILES for 3-heptoxy-2-phenylpropane-1-sulfonamide is CCCCCCCOCC(CS(N)(=O)=O)c1ccccc1.
What is the InChIKey of 3-heptoxy-2-phenylpropane-1-sulfonamide?
The InChIKey is JFFFFJRYQPRNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-2-3-4-5-9-12-20-13-16(14-21(17,18)19)15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H2,17,18,19).
What are the key properties of 3-heptoxy-2-phenylpropane-1-sulfonamide?
3-heptoxy-2-phenylpropane-1-sulfonamide has a molecular weight of 313.46 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-2-phenylpropane-1-sulfonamide is sourced from PubChem (CID 65015525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).