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

C23H32FN3O6S — CID 67021907

IUPACN-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESCCC(CC)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C23H32FN3O6S/c1-3-23(4-2,18-8-9-19(24)20(14-18)33-15-17-6-7-17)26-34(30,31)13-5-12-32-16-27-11-10-21(28)25-22(27)29/h8-11,14,17,26H,3-7,12-13,15-16H2,1-2H3,(H,25,28,29)
InChIKeyPNJAZKGWZYWICV-UHFFFAOYSA-N
MW497.59 g/mol
LogP2.46
Rot. Bonds14

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

N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 67021907) has the molecular formula C23H32FN3O6S and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID67021907
Molecular FormulaC23H32FN3O6S
Molecular Weight497.59 g/mol
Exact Mass497.20
IUPAC NameN-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESCCC(CC)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C23H32FN3O6S/c1-3-23(4-2,18-8-9-19(24)20(14-18)33-15-17-6-7-17)26-34(30,31)13-5-12-32-16-27-11-10-21(28)25-22(27)29/h8-11,14,17,26H,3-7,12-13,15-16H2,1-2H3,(H,25,28,29)
InChIKeyPNJAZKGWZYWICV-UHFFFAOYSA-N
XLogP2.46
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 52.46
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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Related Compounds

Tas-114
CID 53630253
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544449
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544550
N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 53233170
N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 57387036
3-(cyclopropylmethoxy)-N-[2-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]propan-2-yl]benzenesulfonamide
CID 60154749
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 60154936
(E)-N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 60154937
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-4-[(2,4-dioxopyrimidin-1-yl)methyl]benzenesulfonamide
CID 60154851
(E)-N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 60154938
N-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544357
N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544450

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 67021907) is N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is CCC(CC)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is PNJAZKGWZYWICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O6S/c1-3-23(4-2,18-8-9-19(24)20(14-18)33-15-17-6-7-17)26-34(30,31)13-5-12-32-16-27-11-10-21(28)25-22(27)29/h8-11,14,17,26H,3-7,12-13,15-16H2,1-2H3,(H,25,28,29).
What are the key properties of N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 497.59 g/mol, XLogP of 2.46, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]pentan-3-yl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 67021907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).