3-(cyclopropylmethoxy)-N-[1-[3-(2,4-dioxopyrimidin-1-yl)propoxy]-2-methylpropan-2-yl]benzenesulfonamide

C21H29N3O6S — CID 67022143

IUPAC3-(cyclopropylmethoxy)-N-[1-[3-(2,4-dioxopyrimidin-1-yl)propoxy]-2-methylpropan-2-yl]benzenesulfonamide
SMILESCC(C)(COCCCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C21H29N3O6S/c1-21(2,15-29-12-4-10-24-11-9-19(25)22-20(24)26)23-31(27,28)18-6-3-5-17(13-18)30-14-16-7-8-16/h3,5-6,9,11,13,16,23H,4,7-8,10,12,14-15H2,1-2H3,(H,22,25,26)
InChIKeyTWVRINBNWWHEQL-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.49
Rot. Bonds12

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

3-(cyclopropylmethoxy)-N-[1-[3-(2,4-dioxopyrimidin-1-yl)propoxy]-2-methylpropan-2-yl]benzenesulfonamide (PubChem CID 67022143) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-N-[1-[3-(2,4-dioxopyrimidin-1-yl)propoxy]-2-methylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-N-[1-[3-(2,4-dioxopyrimidin-1-yl)propoxy]-2-methylpropan-2-yl]benzenesulfonamide
PubChem CID67022143
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Name3-(cyclopropylmethoxy)-N-[1-[3-(2,4-dioxopyrimidin-1-yl)propoxy]-2-methylpropan-2-yl]benzenesulfonamide
SMILESCC(C)(COCCCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C21H29N3O6S/c1-21(2,15-29-12-4-10-24-11-9-19(25)22-20(24)26)23-31(27,28)18-6-3-5-17(13-18)30-14-16-7-8-16/h3,5-6,9,11,13,16,23H,4,7-8,10,12,14-15H2,1-2H3,(H,22,25,26)
InChIKeyTWVRINBNWWHEQL-UHFFFAOYSA-N
XLogP1.49
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.49
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-[2-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]propan-2-yl]benzenesulfonamide
CID 60154749
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
3-(cyclopropylmethoxy)-N-[1-[3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl]cyclopropyl]benzenesulfonamide
CID 58218248
3-(cyclopropylmethoxy)-N-[4-[(2,4-dioxopyrimidin-1-yl)methoxy]butyl]benzenesulfonamide
CID 58218268

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-N-[1-[3-(2,4-dioxopyrimidin-1-yl)propoxy]-2-methylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 3-(cyclopropylmethoxy)-N-[1-[3-(2,4-dioxopyrimidin-1-yl)propoxy]-2-methylpropan-2-yl]benzenesulfonamide (CID 67022143) is 3-(cyclopropylmethoxy)-N-[1-[3-(2,4-dioxopyrimidin-1-yl)propoxy]-2-methylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-(cyclopropylmethoxy)-N-[1-[3-(2,4-dioxopyrimidin-1-yl)propoxy]-2-methylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-(cyclopropylmethoxy)-N-[1-[3-(2,4-dioxopyrimidin-1-yl)propoxy]-2-methylpropan-2-yl]benzenesulfonamide is CC(C)(COCCCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC2CC2)c1.
What is the InChIKey of 3-(cyclopropylmethoxy)-N-[1-[3-(2,4-dioxopyrimidin-1-yl)propoxy]-2-methylpropan-2-yl]benzenesulfonamide?
The InChIKey is TWVRINBNWWHEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-21(2,15-29-12-4-10-24-11-9-19(25)22-20(24)26)23-31(27,28)18-6-3-5-17(13-18)30-14-16-7-8-16/h3,5-6,9,11,13,16,23H,4,7-8,10,12,14-15H2,1-2H3,(H,22,25,26).
What are the key properties of 3-(cyclopropylmethoxy)-N-[1-[3-(2,4-dioxopyrimidin-1-yl)propoxy]-2-methylpropan-2-yl]benzenesulfonamide?
3-(cyclopropylmethoxy)-N-[1-[3-(2,4-dioxopyrimidin-1-yl)propoxy]-2-methylpropan-2-yl]benzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 1.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-N-[1-[3-(2,4-dioxopyrimidin-1-yl)propoxy]-2-methylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 67022143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).