(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide

C23H31FN2O5S — CID 170119585

IUPAC(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide
SMILESCC[C@@H](NS(=O)(=O)CC/C=C/CCC1CC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C23H31FN2O5S/c1-2-20(17-10-11-19(24)21(13-17)31-15-16-8-9-16)26-32(29,30)12-6-4-3-5-7-18-14-22(27)25-23(18)28/h3-4,10-11,13,16,18,20,26H,2,5-9,12,14-15H2,1H3,(H,25,27,28)/b4-3+/t18?,20-/m1/s1
InChIKeyYLLNUSHFCDEEKO-DUOBNTPKSA-N
MW466.58 g/mol
LogP3.37
Rot. Bonds13

About (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide

(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide (PubChem CID 170119585) has the molecular formula C23H31FN2O5S and a molecular weight of 466.58 g/mol. Its IUPAC name is (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide
PubChem CID170119585
Molecular FormulaC23H31FN2O5S
Molecular Weight466.58 g/mol
Exact Mass466.19
IUPAC Name(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide
SMILESCC[C@@H](NS(=O)(=O)CC/C=C/CCC1CC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C23H31FN2O5S/c1-2-20(17-10-11-19(24)21(13-17)31-15-16-8-9-16)26-32(29,30)12-6-4-3-5-7-18-14-22(27)25-23(18)28/h3-4,10-11,13,16,18,20,26H,2,5-9,12,14-15H2,1H3,(H,25,27,28)/b4-3+/t18?,20-/m1/s1
InChIKeyYLLNUSHFCDEEKO-DUOBNTPKSA-N
XLogP3.37
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide?
The IUPAC name of (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide (CID 170119585) is (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide.
What is the SMILES notation for (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide?
The canonical SMILES for (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide is CC[C@@H](NS(=O)(=O)CC/C=C/CCC1CC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide?
The InChIKey is YLLNUSHFCDEEKO-DUOBNTPKSA-N. The full InChI is InChI=1S/C23H31FN2O5S/c1-2-20(17-10-11-19(24)21(13-17)31-15-16-8-9-16)26-32(29,30)12-6-4-3-5-7-18-14-22(27)25-23(18)28/h3-4,10-11,13,16,18,20,26H,2,5-9,12,14-15H2,1H3,(H,25,27,28)/b4-3+/t18?,20-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide?
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide has a molecular weight of 466.58 g/mol, XLogP of 3.37, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide is sourced from PubChem (CID 170119585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).