3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide

C17H21Cl2N3O5S — CID 67021997

IUPAC3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2N3O5S/c1-17(2,21-28(25,26)12-4-5-13(18)14(19)10-12)7-3-9-27-11-22-8-6-15(23)20-16(22)24/h4-6,8,10,21H,3,7,9,11H2,1-2H3,(H,20,23,24)
InChIKeyONHDRHAEHNKPSR-UHFFFAOYSA-N
MW450.34 g/mol
LogP2.35
Rot. Bonds9

About 3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide

3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide (PubChem CID 67021997) has the molecular formula C17H21Cl2N3O5S and a molecular weight of 450.34 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
PubChem CID67021997
Molecular FormulaC17H21Cl2N3O5S
Molecular Weight450.34 g/mol
Exact Mass449.06
IUPAC Name3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2N3O5S/c1-17(2,21-28(25,26)12-4-5-13(18)14(19)10-12)7-3-9-27-11-22-8-6-15(23)20-16(22)24/h4-6,8,10,21H,3,7,9,11H2,1-2H3,(H,20,23,24)
InChIKeyONHDRHAEHNKPSR-UHFFFAOYSA-N
XLogP2.35
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide (CID 67021997) is 3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide is CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
The InChIKey is ONHDRHAEHNKPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O5S/c1-17(2,21-28(25,26)12-4-5-13(18)14(19)10-12)7-3-9-27-11-22-8-6-15(23)20-16(22)24/h4-6,8,10,21H,3,7,9,11H2,1-2H3,(H,20,23,24).
What are the key properties of 3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide has a molecular weight of 450.34 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 67021997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).