6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide

C21H29N3O5S — CID 90287628

IUPAC6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide
SMILESCCCCOc1c(C(=O)NC(C)C)n(C)c(CNS(=O)(=O)c2ccccc2)cc1=O
InChIInChI=1S/C21H29N3O5S/c1-5-6-12-29-20-18(25)13-16(24(4)19(20)21(26)23-15(2)3)14-22-30(27,28)17-10-8-7-9-11-17/h7-11,13,15,22H,5-6,12,14H2,1-4H3,(H,23,26)
InChIKeyZDFCIIQJDHNFOP-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.18
Rot. Bonds10

About 6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide

6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide (PubChem CID 90287628) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is 6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide
PubChem CID90287628
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide
SMILESCCCCOc1c(C(=O)NC(C)C)n(C)c(CNS(=O)(=O)c2ccccc2)cc1=O
InChIInChI=1S/C21H29N3O5S/c1-5-6-12-29-20-18(25)13-16(24(4)19(20)21(26)23-15(2)3)14-22-30(27,28)17-10-8-7-9-11-17/h7-11,13,15,22H,5-6,12,14H2,1-4H3,(H,23,26)
InChIKeyZDFCIIQJDHNFOP-UHFFFAOYSA-N
XLogP2.18
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.18
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 6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide?
The IUPAC name of 6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide (CID 90287628) is 6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide.
What is the SMILES notation for 6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide?
The canonical SMILES for 6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide is CCCCOc1c(C(=O)NC(C)C)n(C)c(CNS(=O)(=O)c2ccccc2)cc1=O.
What is the InChIKey of 6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide?
The InChIKey is ZDFCIIQJDHNFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-5-6-12-29-20-18(25)13-16(24(4)19(20)21(26)23-15(2)3)14-22-30(27,28)17-10-8-7-9-11-17/h7-11,13,15,22H,5-6,12,14H2,1-4H3,(H,23,26).
What are the key properties of 6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide?
6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonamidomethyl)-3-butoxy-1-methyl-4-oxo-N-propan-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 90287628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).