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

C21H28FN3O6S — CID 44544552

IUPACN-[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OC2CCCC2)c1
InChIInChI=1S/C21H28FN3O6S/c1-15(16-7-8-18(22)19(13-16)31-17-5-2-3-6-17)24-32(28,29)12-4-11-30-14-25-10-9-20(26)23-21(25)27/h7-10,13,15,17,24H,2-6,11-12,14H2,1H3,(H,23,26,27)/t15-/m1/s1
InChIKeyPFINEOYKWGERPC-OAHLLOKOSA-N
MW469.54 g/mol
LogP2.04
Rot. Bonds11

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

N-[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 44544552) has the molecular formula C21H28FN3O6S and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID44544552
Molecular FormulaC21H28FN3O6S
Molecular Weight469.54 g/mol
Exact Mass469.17
IUPAC NameN-[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OC2CCCC2)c1
InChIInChI=1S/C21H28FN3O6S/c1-15(16-7-8-18(22)19(13-16)31-17-5-2-3-6-17)24-32(28,29)12-4-11-30-14-25-10-9-20(26)23-21(25)27/h7-10,13,15,17,24H,2-6,11-12,14H2,1H3,(H,23,26,27)/t15-/m1/s1
InChIKeyPFINEOYKWGERPC-OAHLLOKOSA-N
XLogP2.04
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.04
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-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 44544552) is N-[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OC2CCCC2)c1.
What is the InChIKey of N-[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is PFINEOYKWGERPC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28FN3O6S/c1-15(16-7-8-18(22)19(13-16)31-17-5-2-3-6-17)24-32(28,29)12-4-11-30-14-25-10-9-20(26)23-21(25)27/h7-10,13,15,17,24H,2-6,11-12,14H2,1H3,(H,23,26,27)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 469.54 g/mol, XLogP of 2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 44544552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).