3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide

C19H28FNO3S — CID 155206581

IUPAC3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide
SMILESCCCC/C=C/C(C)(C)NS(=O)(=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C19H28FNO3S/c1-4-5-6-7-12-19(2,3)21-25(22,23)16-10-11-17(20)18(13-16)24-14-15-8-9-15/h7,10-13,15,21H,4-6,8-9,14H2,1-3H3/b12-7+
InChIKeyRWOQWQDZZJPLOD-KPKJPENVSA-N
MW369.50 g/mol
LogP4.42
Rot. Bonds10

About 3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide

3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide (PubChem CID 155206581) has the molecular formula C19H28FNO3S and a molecular weight of 369.50 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide
PubChem CID155206581
Molecular FormulaC19H28FNO3S
Molecular Weight369.50 g/mol
Exact Mass369.18
IUPAC Name3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide
SMILESCCCC/C=C/C(C)(C)NS(=O)(=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C19H28FNO3S/c1-4-5-6-7-12-19(2,3)21-25(22,23)16-10-11-17(20)18(13-16)24-14-15-8-9-15/h7,10-13,15,21H,4-6,8-9,14H2,1-3H3/b12-7+
InChIKeyRWOQWQDZZJPLOD-KPKJPENVSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropylmethoxy)-4-fluoro-N-pent-4-enylbenzenesulfonamide
CID 134542495
3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide
CID 140885285
4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene
CID 58218476
3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide
CID 134543766
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide
CID 146352879
1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene
CID 15250368
4-amino-3-(cyclopropylmethoxy)-N-methylbenzenesulfonamide
CID 82900892
3-(cyclopropylmethoxy)-4-fluoro-N-[(2S)-7-(2-hydroxy-5-oxopyrrolidin-3-yl)heptan-2-yl]benzenesulfonamide
CID 135218477
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]but-3-ene-1-sulfonamide
CID 135207313
N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide
CID 134544143
(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal
CID 143927058
4-tert-butyl-2-(cyclopentylmethoxy)-1-fluorobenzene
CID 135194896

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide?
The IUPAC name of 3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide (CID 155206581) is 3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide?
The canonical SMILES for 3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide is CCCC/C=C/C(C)(C)NS(=O)(=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide?
The InChIKey is RWOQWQDZZJPLOD-KPKJPENVSA-N. The full InChI is InChI=1S/C19H28FNO3S/c1-4-5-6-7-12-19(2,3)21-25(22,23)16-10-11-17(20)18(13-16)24-14-15-8-9-15/h7,10-13,15,21H,4-6,8-9,14H2,1-3H3/b12-7+.
What are the key properties of 3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide?
3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide has a molecular weight of 369.50 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 155206581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).