N-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

C20H27N3O6S — CID 44544452

IUPACN-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NCc2cccc(OC3CCCC3)c2)c(=O)[nH]1
InChIInChI=1S/C20H27N3O6S/c24-19-9-10-23(20(25)22-19)15-28-11-4-12-30(26,27)21-14-16-5-3-8-18(13-16)29-17-6-1-2-7-17/h3,5,8-10,13,17,21H,1-2,4,6-7,11-12,14-15H2,(H,22,24,25)
InChIKeyHLMGOVBUAQNPQT-UHFFFAOYSA-N
MW437.52 g/mol
LogP1.34
Rot. Bonds11

About N-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide

N-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 44544452) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID44544452
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC NameN-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NCc2cccc(OC3CCCC3)c2)c(=O)[nH]1
InChIInChI=1S/C20H27N3O6S/c24-19-9-10-23(20(25)22-19)15-28-11-4-12-30(26,27)21-14-16-5-3-8-18(13-16)29-17-6-1-2-7-17/h3,5,8-10,13,17,21H,1-2,4,6-7,11-12,14-15H2,(H,22,24,25)
InChIKeyHLMGOVBUAQNPQT-UHFFFAOYSA-N
XLogP1.34
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.34
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-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 44544452) is N-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is O=c1ccn(COCCCS(=O)(=O)NCc2cccc(OC3CCCC3)c2)c(=O)[nH]1.
What is the InChIKey of N-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is HLMGOVBUAQNPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S/c24-19-9-10-23(20(25)22-19)15-28-11-4-12-30(26,27)21-14-16-5-3-8-18(13-16)29-17-6-1-2-7-17/h3,5,8-10,13,17,21H,1-2,4,6-7,11-12,14-15H2,(H,22,24,25).
What are the key properties of N-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 437.52 g/mol, XLogP of 1.34, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopentyloxyphenyl)methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 44544452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).