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

C23H32FN3O7S — CID 67021874

IUPACN-[2-(3-cyclopentyloxy-4-fluorophenyl)-2-hydroxybutyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESCCC(O)(CNS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OC2CCCC2)c1
InChIInChI=1S/C23H32FN3O7S/c1-2-23(30,17-8-9-19(24)20(14-17)34-18-6-3-4-7-18)15-25-35(31,32)13-5-12-33-16-27-11-10-21(28)26-22(27)29/h8-11,14,18,25,30H,2-7,12-13,15-16H2,1H3,(H,26,28,29)
InChIKeyGIVNPBXDAPTZBY-UHFFFAOYSA-N
MW513.59 g/mol
LogP1.58
Rot. Bonds13

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

N-[2-(3-cyclopentyloxy-4-fluorophenyl)-2-hydroxybutyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 67021874) has the molecular formula C23H32FN3O7S and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[2-(3-cyclopentyloxy-4-fluorophenyl)-2-hydroxybutyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-cyclopentyloxy-4-fluorophenyl)-2-hydroxybutyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID67021874
Molecular FormulaC23H32FN3O7S
Molecular Weight513.59 g/mol
Exact Mass513.19
IUPAC NameN-[2-(3-cyclopentyloxy-4-fluorophenyl)-2-hydroxybutyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESCCC(O)(CNS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OC2CCCC2)c1
InChIInChI=1S/C23H32FN3O7S/c1-2-23(30,17-8-9-19(24)20(14-17)34-18-6-3-4-7-18)15-25-35(31,32)13-5-12-33-16-27-11-10-21(28)26-22(27)29/h8-11,14,18,25,30H,2-7,12-13,15-16H2,1H3,(H,26,28,29)
InChIKeyGIVNPBXDAPTZBY-UHFFFAOYSA-N
XLogP1.58
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[2-(3-cyclopentyloxy-4-fluorophenyl)-2-hydroxybutyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[2-(3-cyclopentyloxy-4-fluorophenyl)-2-hydroxybutyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 67021874) is N-[2-(3-cyclopentyloxy-4-fluorophenyl)-2-hydroxybutyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[2-(3-cyclopentyloxy-4-fluorophenyl)-2-hydroxybutyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[2-(3-cyclopentyloxy-4-fluorophenyl)-2-hydroxybutyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is CCC(O)(CNS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OC2CCCC2)c1.
What is the InChIKey of N-[2-(3-cyclopentyloxy-4-fluorophenyl)-2-hydroxybutyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is GIVNPBXDAPTZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O7S/c1-2-23(30,17-8-9-19(24)20(14-17)34-18-6-3-4-7-18)15-25-35(31,32)13-5-12-33-16-27-11-10-21(28)26-22(27)29/h8-11,14,18,25,30H,2-7,12-13,15-16H2,1H3,(H,26,28,29).
What are the key properties of N-[2-(3-cyclopentyloxy-4-fluorophenyl)-2-hydroxybutyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[2-(3-cyclopentyloxy-4-fluorophenyl)-2-hydroxybutyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 513.59 g/mol, XLogP of 1.58, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopentyloxy-4-fluorophenyl)-2-hydroxybutyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 67021874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).