N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

C22H30FN3O6S — CID 67022027

IUPACN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESCC(C)[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H30FN3O6S/c1-15(2)21(17-6-7-18(23)19(12-17)32-13-16-4-5-16)25-33(29,30)11-3-10-31-14-26-9-8-20(27)24-22(26)28/h6-9,12,15-16,21,25H,3-5,10-11,13-14H2,1-2H3,(H,24,27,28)/t21-/m1/s1
InChIKeyXNXYILWCZJOIEB-OAQYLSRUSA-N
MW483.56 g/mol
LogP2.15
Rot. Bonds13

About N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 67022027) has the molecular formula C22H30FN3O6S and a molecular weight of 483.56 g/mol. Its IUPAC name is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID67022027
Molecular FormulaC22H30FN3O6S
Molecular Weight483.56 g/mol
Exact Mass483.18
IUPAC NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESCC(C)[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H30FN3O6S/c1-15(2)21(17-6-7-18(23)19(12-17)32-13-16-4-5-16)25-33(29,30)11-3-10-31-14-26-9-8-20(27)24-22(26)28/h6-9,12,15-16,21,25H,3-5,10-11,13-14H2,1-2H3,(H,24,27,28)/t21-/m1/s1
InChIKeyXNXYILWCZJOIEB-OAQYLSRUSA-N
XLogP2.15
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 52.15
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-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 67022027) is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is CC(C)[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is XNXYILWCZJOIEB-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H30FN3O6S/c1-15(2)21(17-6-7-18(23)19(12-17)32-13-16-4-5-16)25-33(29,30)11-3-10-31-14-26-9-8-20(27)24-22(26)28/h6-9,12,15-16,21,25H,3-5,10-11,13-14H2,1-2H3,(H,24,27,28)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 483.56 g/mol, XLogP of 2.15, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 67022027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).