4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide

C19H30N2O6S — CID 3095243

IUPAC4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C19H30N2O6S/c1-3-18(20-28(23,24)17-6-4-16(2)5-7-17)19(22)21-8-10-25-12-14-27-15-13-26-11-9-21/h4-7,18,20H,3,8-15H2,1-2H3
InChIKeyWBOPWTUVKVPFNL-UHFFFAOYSA-N
MW414.52 g/mol
LogP0.94
Rot. Bonds5

About 4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide

4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide (PubChem CID 3095243) has the molecular formula C19H30N2O6S and a molecular weight of 414.52 g/mol. Its IUPAC name is 4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide
PubChem CID3095243
Molecular FormulaC19H30N2O6S
Molecular Weight414.52 g/mol
Exact Mass414.18
IUPAC Name4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C19H30N2O6S/c1-3-18(20-28(23,24)17-6-4-16(2)5-7-17)19(22)21-8-10-25-12-14-27-15-13-26-11-9-21/h4-7,18,20H,3,8-15H2,1-2H3
InChIKeyWBOPWTUVKVPFNL-UHFFFAOYSA-N
XLogP0.94
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide (CID 3095243) is 4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide is CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCC1.
What is the InChIKey of 4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide?
The InChIKey is WBOPWTUVKVPFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O6S/c1-3-18(20-28(23,24)17-6-4-16(2)5-7-17)19(22)21-8-10-25-12-14-27-15-13-26-11-9-21/h4-7,18,20H,3,8-15H2,1-2H3.
What are the key properties of 4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide?
4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide has a molecular weight of 414.52 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 3095243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).