3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide

C19H25N3O6S — CID 58218268

IUPAC3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide
SMILESO=c1ccn(COCCCCNS(=O)(=O)c2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C19H25N3O6S/c23-18-8-10-22(19(24)21-18)14-27-11-2-1-9-20-29(25,26)17-5-3-4-16(12-17)28-13-15-6-7-15/h3-5,8,10,12,15,20H,1-2,6-7,9,11,13-14H2,(H,21,23,24)
InChIKeyLJBOYICSUJYUSI-UHFFFAOYSA-N
MW423.49 g/mol
LogP1.06
Rot. Bonds12

About 3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide

3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide (PubChem CID 58218268) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide
PubChem CID58218268
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide
SMILESO=c1ccn(COCCCCNS(=O)(=O)c2cccc(OCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C19H25N3O6S/c23-18-8-10-22(19(24)21-18)14-27-11-2-1-9-20-29(25,26)17-5-3-4-16(12-17)28-13-15-6-7-15/h3-5,8,10,12,15,20H,1-2,6-7,9,11,13-14H2,(H,21,23,24)
InChIKeyLJBOYICSUJYUSI-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
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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Related Compounds

Uracil, N-((p-ethoxyphenyl)sulfonyl)-5-fluoro-
CID 603741
Uracil, 5-fluoro-N-((p-(2-methylpropoxy)phenyl)sulfonyl)-
CID 935600
Uracil, 5-fluoro-N-((p-propoxyphenyl)sulfonyl)-
CID 3064722
3-(cyclopropylmethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
CID 57386789
3-(cyclopropylmethoxy)-N-[(E)-7-(2,4-dioxopyrimidin-1-yl)-2-methylhept-5-en-2-yl]benzenesulfonamide
CID 60154848
N-[(E)-7-(2,4-dioxopyrimidin-1-yl)-2-methylhept-5-en-2-yl]-3-methoxybenzenesulfonamide
CID 60154753
3-cyclopentyloxy-N-[(E)-7-(2,4-dioxopyrimidin-1-yl)-2-methylhept-5-en-2-yl]benzenesulfonamide
CID 60154849
3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxopyrimidin-1-yl)-2-methylhept-5-en-2-yl]benzenesulfonamide
CID 60154850
N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-methoxybenzenesulfonamide
CID 57386528
N-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544357
3-(cyclopropylmethoxy)-N-[1-[3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl]cyclopropyl]benzenesulfonamide
CID 58218248
N-[[3-(cyclopropylmethoxy)phenyl]methyl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide
CID 67022038

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide?
The IUPAC name of 3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide (CID 58218268) is 3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide.
What is the SMILES notation for 3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide?
The canonical SMILES for 3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide is O=c1ccn(COCCCCNS(=O)(=O)c2cccc(OCC3CC3)c2)c(=O)[nH]1.
What is the InChIKey of 3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide?
The InChIKey is LJBOYICSUJYUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S/c23-18-8-10-22(19(24)21-18)14-27-11-2-1-9-20-29(25,26)17-5-3-4-16(12-17)28-13-15-6-7-15/h3-5,8,10,12,15,20H,1-2,6-7,9,11,13-14H2,(H,21,23,24).
What are the key properties of 3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide?
3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide has a molecular weight of 423.49 g/mol, XLogP of 1.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide is sourced from PubChem (CID 58218268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).