N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide

C19H27N3O6S — CID 57386527

IUPACN-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide
SMILESCOc1cc(C)ccc1S(=O)(=O)NC(C)(C)CCCOCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C19H27N3O6S/c1-14-6-7-16(15(12-14)27-4)29(25,26)21-19(2,3)9-5-11-28-13-22-10-8-17(23)20-18(22)24/h6-8,10,12,21H,5,9,11,13H2,1-4H3,(H,20,23,24)
InChIKeyNQKOKVBWPJKRRK-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.37
Rot. Bonds10

About N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide

N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide (PubChem CID 57386527) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide
PubChem CID57386527
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC NameN-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide
SMILESCOc1cc(C)ccc1S(=O)(=O)NC(C)(C)CCCOCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C19H27N3O6S/c1-14-6-7-16(15(12-14)27-4)29(25,26)21-19(2,3)9-5-11-28-13-22-10-8-17(23)20-18(22)24/h6-8,10,12,21H,5,9,11,13H2,1-4H3,(H,20,23,24)
InChIKeyNQKOKVBWPJKRRK-UHFFFAOYSA-N
XLogP1.37
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.37
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

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-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-4-[(2,4-dioxopyrimidin-1-yl)methyl]benzenesulfonamide
CID 60154851
N-[(1R)-1-(3-cyclopentyloxyphenyl)ethyl]-4-[(2,4-dioxopyrimidin-1-yl)methyl]benzenesulfonamide
CID 60154852
N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-methoxybenzenesulfonamide
CID 57386528
3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-(3-prop-2-enoxyphenyl)ethyl]propane-1-sulfonamide
CID 44544653
3-(cyclopropylmethoxy)-N-[1-[3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl]cyclopropyl]benzenesulfonamide
CID 58218248
N-[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 67021709
3-[(2,4-dioxopyrimidin-1-yl)methoxy]-N-[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide
CID 67021716

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide (CID 57386527) is N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide is COc1cc(C)ccc1S(=O)(=O)NC(C)(C)CCCOCn1ccc(=O)[nH]c1=O.
What is the InChIKey of N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide?
The InChIKey is NQKOKVBWPJKRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-14-6-7-16(15(12-14)27-4)29(25,26)21-19(2,3)9-5-11-28-13-22-10-8-17(23)20-18(22)24/h6-8,10,12,21H,5,9,11,13H2,1-4H3,(H,20,23,24).
What are the key properties of N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide?
N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide has a molecular weight of 425.51 g/mol, XLogP of 1.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-2-methoxy-4-methylbenzenesulfonamide is sourced from PubChem (CID 57386527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).