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

C19H25N3O5S2 — CID 67021881

IUPACN-[[3-(cyclopropylmethylsulfanyl)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NCc2cccc(SCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C19H25N3O5S2/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)
InChIKeyLXWSBEWDGWECGG-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.52
Rot. Bonds12

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

N-[[3-(cyclopropylmethylsulfanyl)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (PubChem CID 67021881) has the molecular formula C19H25N3O5S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[[3-(cyclopropylmethylsulfanyl)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[3-(cyclopropylmethylsulfanyl)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
PubChem CID67021881
Molecular FormulaC19H25N3O5S2
Molecular Weight439.56 g/mol
Exact Mass439.12
IUPAC NameN-[[3-(cyclopropylmethylsulfanyl)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
SMILESO=c1ccn(COCCCS(=O)(=O)NCc2cccc(SCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C19H25N3O5S2/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)
InChIKeyLXWSBEWDGWECGG-UHFFFAOYSA-N
XLogP1.52
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.52
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-(cyclopropylmethylsulfanyl)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[[3-(cyclopropylmethylsulfanyl)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide (CID 67021881) is N-[[3-(cyclopropylmethylsulfanyl)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[[3-(cyclopropylmethylsulfanyl)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[[3-(cyclopropylmethylsulfanyl)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is O=c1ccn(COCCCS(=O)(=O)NCc2cccc(SCC3CC3)c2)c(=O)[nH]1.
What is the InChIKey of N-[[3-(cyclopropylmethylsulfanyl)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
The InChIKey is LXWSBEWDGWECGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S2/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-(cyclopropylmethylsulfanyl)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide?
N-[[3-(cyclopropylmethylsulfanyl)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide has a molecular weight of 439.56 g/mol, XLogP of 1.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropylmethylsulfanyl)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 67021881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).