(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide

C21H32FNO3S — CID 146352879

IUPAC(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)C/C=C/CCC(C)(C)C)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H32FNO3S/c1-16(23-27(24,25)13-7-5-6-12-21(2,3)4)18-10-11-19(22)20(14-18)26-15-17-8-9-17/h5,7,10-11,14,16-17,23H,6,8-9,12-13,15H2,1-4H3/b7-5+/t16-/m1/s1
InChIKeyASVNMFLXGFZXII-BIENSFFJSA-N
MW397.56 g/mol
LogP4.98
Rot. Bonds10

About (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide

(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide (PubChem CID 146352879) has the molecular formula C21H32FNO3S and a molecular weight of 397.56 g/mol. Its IUPAC name is (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide
PubChem CID146352879
Molecular FormulaC21H32FNO3S
Molecular Weight397.56 g/mol
Exact Mass397.21
IUPAC Name(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)C/C=C/CCC(C)(C)C)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H32FNO3S/c1-16(23-27(24,25)13-7-5-6-12-21(2,3)4)18-10-11-19(22)20(14-18)26-15-17-8-9-17/h5,7,10-11,14,16-17,23H,6,8-9,12-13,15H2,1-4H3/b7-5+/t16-/m1/s1
InChIKeyASVNMFLXGFZXII-BIENSFFJSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353456
N-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(methylamino)butane-1-sulfonamide
CID 146228258
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 146352863
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 67022064
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylethanamine
CID 142360265
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]but-3-ene-1-sulfonamide
CID 135207313
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide
CID 146426259
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(5S)-5-methyl-2,4-dioxoimidazolidin-1-yl]pentane-1-sulfonamide
CID 155347003
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
CID 135198079
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(1,3-dioxoisoindol-5-yl)propane-1-sulfonamide
CID 146228283
5-amino-N-[1-[3-(2-cyclopropylethoxy)-4-fluorophenyl]ethyl]pentane-1-sulfonamide
CID 134541012
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide
CID 155370144

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide?
The IUPAC name of (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide (CID 146352879) is (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide.
What is the SMILES notation for (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide?
The canonical SMILES for (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide is C[C@@H](NS(=O)(=O)C/C=C/CCC(C)(C)C)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide?
The InChIKey is ASVNMFLXGFZXII-BIENSFFJSA-N. The full InChI is InChI=1S/C21H32FNO3S/c1-16(23-27(24,25)13-7-5-6-12-21(2,3)4)18-10-11-19(22)20(14-18)26-15-17-8-9-17/h5,7,10-11,14,16-17,23H,6,8-9,12-13,15H2,1-4H3/b7-5+/t16-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide?
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide has a molecular weight of 397.56 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide is sourced from PubChem (CID 146352879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).