N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

C18H23F2N3O6S — CID 44544652

IUPACN-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC(F)F)c1
InChIInChI=1S/C18H23F2N3O6S/c1-13(14-4-2-5-15(10-14)29-11-16(19)20)22-30(26,27)9-3-8-28-12-23-7-6-17(24)21-18(23)25/h2,4-7,10,13,16,22H,3,8-9,11-12H2,1H3,(H,21,24,25)/t13-/m1/s1
InChIKeyCWJODOXDFWRIIH-CYBMUJFWSA-N
MW447.46 g/mol
LogP1.23
Rot. Bonds12

About N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 44544652) has the molecular formula C18H23F2N3O6S and a molecular weight of 447.46 g/mol. Its IUPAC name is N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID44544652
Molecular FormulaC18H23F2N3O6S
Molecular Weight447.46 g/mol
Exact Mass447.13
IUPAC NameN-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC(F)F)c1
InChIInChI=1S/C18H23F2N3O6S/c1-13(14-4-2-5-15(10-14)29-11-16(19)20)22-30(26,27)9-3-8-28-12-23-7-6-17(24)21-18(23)25/h2,4-7,10,13,16,22H,3,8-9,11-12H2,1H3,(H,21,24,25)/t13-/m1/s1
InChIKeyCWJODOXDFWRIIH-CYBMUJFWSA-N
XLogP1.23
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 44544652) is N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC(F)F)c1.
What is the InChIKey of N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is CWJODOXDFWRIIH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23F2N3O6S/c1-13(14-4-2-5-15(10-14)29-11-16(19)20)22-30(26,27)9-3-8-28-12-23-7-6-17(24)21-18(23)25/h2,4-7,10,13,16,22H,3,8-9,11-12H2,1H3,(H,21,24,25)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 447.46 g/mol, XLogP of 1.23, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 44544652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).