3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide

C18H18F2N4O5S — CID 146230403

IUPAC3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide
SMILESO=C1CN(Cc2ccc(CNS(=O)(=O)c3cccc(OCC(F)F)c3)cn2)C(=O)N1
InChIInChI=1S/C18H18F2N4O5S/c19-16(20)11-29-14-2-1-3-15(6-14)30(27,28)22-8-12-4-5-13(21-7-12)9-24-10-17(25)23-18(24)26/h1-7,16,22H,8-11H2,(H,23,25,26)
InChIKeyPNVQTZUWQSEQKP-UHFFFAOYSA-N
MW440.43 g/mol
LogP1.26
Rot. Bonds9

About 3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide

3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide (PubChem CID 146230403) has the molecular formula C18H18F2N4O5S and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide
PubChem CID146230403
Molecular FormulaC18H18F2N4O5S
Molecular Weight440.43 g/mol
Exact Mass440.10
IUPAC Name3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide
SMILESO=C1CN(Cc2ccc(CNS(=O)(=O)c3cccc(OCC(F)F)c3)cn2)C(=O)N1
InChIInChI=1S/C18H18F2N4O5S/c19-16(20)11-29-14-2-1-3-15(6-14)30(27,28)22-8-12-4-5-13(21-7-12)9-24-10-17(25)23-18(24)26/h1-7,16,22H,8-11H2,(H,23,25,26)
InChIKeyPNVQTZUWQSEQKP-UHFFFAOYSA-N
XLogP1.26
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide (CID 146230403) is 3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide is O=C1CN(Cc2ccc(CNS(=O)(=O)c3cccc(OCC(F)F)c3)cn2)C(=O)N1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide?
The InChIKey is PNVQTZUWQSEQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O5S/c19-16(20)11-29-14-2-1-3-15(6-14)30(27,28)22-8-12-4-5-13(21-7-12)9-24-10-17(25)23-18(24)26/h1-7,16,22H,8-11H2,(H,23,25,26).
What are the key properties of 3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide?
3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide has a molecular weight of 440.43 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide is sourced from PubChem (CID 146230403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).