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

C19H25N3O6S — CID 44544357

IUPACN-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C19H25N3O6S/c23-18-7-8-22(19(24)21-18)14-27-9-2-10-29(25,26)20-12-16-3-1-4-17(11-16)28-13-15-5-6-15/h1,3-4,7-8,11,15,20H,2,5-6,9-10,12-14H2,(H,21,23,24)
InChIKeyQHMLNHWLVROLCH-UHFFFAOYSA-N
MW423.49 g/mol
LogP0.81
Rot. Bonds12

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

N-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 44544357) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID44544357
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC NameN-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C19H25N3O6S/c23-18-7-8-22(19(24)21-18)14-27-9-2-10-29(25,26)20-12-16-3-1-4-17(11-16)28-13-15-5-6-15/h1,3-4,7-8,11,15,20H,2,5-6,9-10,12-14H2,(H,21,23,24)
InChIKeyQHMLNHWLVROLCH-UHFFFAOYSA-N
XLogP0.81
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.81
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-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 44544357) is N-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is O=c1ccn(COCCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)[nH]1.
What is the InChIKey of N-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is QHMLNHWLVROLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c23-18-7-8-22(19(24)21-18)14-27-9-2-10-29(25,26)20-12-16-3-1-4-17(11-16)28-13-15-5-6-15/h1,3-4,7-8,11,15,20H,2,5-6,9-10,12-14H2,(H,21,23,24).
What are the key properties of N-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 423.49 g/mol, XLogP of 0.81, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 44544357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).