(E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide

C25H34FN3O5S — CID 162462714

IUPAC(E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide
SMILESO=C1CN(C/C=C/CCS(=O)(=O)NC2(c3ccc(F)c(OCC4CCCCCC4)c3)CC2)C(=O)N1
InChIInChI=1S/C25H34FN3O5S/c26-21-11-10-20(16-22(21)34-18-19-8-4-1-2-5-9-19)25(12-13-25)28-35(32,33)15-7-3-6-14-29-17-23(30)27-24(29)31/h3,6,10-11,16,19,28H,1-2,4-5,7-9,12-15,17-18H2,(H,27,30,31)/b6-3+
InChIKeyFXRYCUDQEAKQFX-ZZXKWVIFSA-N
MW507.63 g/mol
LogP3.58
Rot. Bonds11

About (E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide

(E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide (PubChem CID 162462714) has the molecular formula C25H34FN3O5S and a molecular weight of 507.63 g/mol. Its IUPAC name is (E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide
PubChem CID162462714
Molecular FormulaC25H34FN3O5S
Molecular Weight507.63 g/mol
Exact Mass507.22
IUPAC Name(E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide
SMILESO=C1CN(C/C=C/CCS(=O)(=O)NC2(c3ccc(F)c(OCC4CCCCCC4)c3)CC2)C(=O)N1
InChIInChI=1S/C25H34FN3O5S/c26-21-11-10-20(16-22(21)34-18-19-8-4-1-2-5-9-19)25(12-13-25)28-35(32,33)15-7-3-6-14-29-17-23(30)27-24(29)31/h3,6,10-11,16,19,28H,1-2,4-5,7-9,12-15,17-18H2,(H,27,30,31)/b6-3+
InChIKeyFXRYCUDQEAKQFX-ZZXKWVIFSA-N
XLogP3.58
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide?
The IUPAC name of (E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide (CID 162462714) is (E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide.
What is the SMILES notation for (E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide?
The canonical SMILES for (E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide is O=C1CN(C/C=C/CCS(=O)(=O)NC2(c3ccc(F)c(OCC4CCCCCC4)c3)CC2)C(=O)N1.
What is the InChIKey of (E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide?
The InChIKey is FXRYCUDQEAKQFX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C25H34FN3O5S/c26-21-11-10-20(16-22(21)34-18-19-8-4-1-2-5-9-19)25(12-13-25)28-35(32,33)15-7-3-6-14-29-17-23(30)27-24(29)31/h3,6,10-11,16,19,28H,1-2,4-5,7-9,12-15,17-18H2,(H,27,30,31)/b6-3+.
What are the key properties of (E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide?
(E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide has a molecular weight of 507.63 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[3-(cycloheptylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,4-dioxoimidazolidin-1-yl)pent-3-ene-1-sulfonamide is sourced from PubChem (CID 162462714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).