N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide

C21H26N4O4S2 — CID 11684074

IUPACN-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide
SMILESCCc1cc(Nc2cc(=O)n(CCCCNS(=O)(=O)c3cccs3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C21H26N4O4S2/c1-3-16-13-17(9-8-15(16)2)23-18-14-19(26)25(21(27)24-18)11-5-4-10-22-31(28,29)20-7-6-12-30-20/h6-9,12-14,22-23H,3-5,10-11H2,1-2H3,(H,24,27)
InChIKeyAZLWFGCESPITIT-UHFFFAOYSA-N
MW462.60 g/mol
LogP2.97
Rot. Bonds10

About N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide

N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide (PubChem CID 11684074) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide
PubChem CID11684074
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC NameN-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide
SMILESCCc1cc(Nc2cc(=O)n(CCCCNS(=O)(=O)c3cccs3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C21H26N4O4S2/c1-3-16-13-17(9-8-15(16)2)23-18-14-19(26)25(21(27)24-18)11-5-4-10-22-31(28,29)20-7-6-12-30-20/h6-9,12-14,22-23H,3-5,10-11H2,1-2H3,(H,24,27)
InChIKeyAZLWFGCESPITIT-UHFFFAOYSA-N
XLogP2.97
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.97
H-Bond Donors ≤ 53
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-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide (CID 11684074) is N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide is CCc1cc(Nc2cc(=O)n(CCCCNS(=O)(=O)c3cccs3)c(=O)[nH]2)ccc1C.
What is the InChIKey of N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide?
The InChIKey is AZLWFGCESPITIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-3-16-13-17(9-8-15(16)2)23-18-14-19(26)25(21(27)24-18)11-5-4-10-22-31(28,29)20-7-6-12-30-20/h6-9,12-14,22-23H,3-5,10-11H2,1-2H3,(H,24,27).
What are the key properties of N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide?
N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 462.60 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 11684074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).