4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide

C21H34N2O6S — CID 3095250

IUPAC4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C21H34N2O6S/c1-4-18(3)20(22-30(25,26)19-7-5-17(2)6-8-19)21(24)23-9-11-27-13-15-29-16-14-28-12-10-23/h5-8,18,20,22H,4,9-16H2,1-3H3
InChIKeyPBFURKMOUOWFGW-UHFFFAOYSA-N
MW442.58 g/mol
LogP1.58
Rot. Bonds6

About 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide

4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide (PubChem CID 3095250) has the molecular formula C21H34N2O6S and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide
PubChem CID3095250
Molecular FormulaC21H34N2O6S
Molecular Weight442.58 g/mol
Exact Mass442.21
IUPAC Name4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C21H34N2O6S/c1-4-18(3)20(22-30(25,26)19-7-5-17(2)6-8-19)21(24)23-9-11-27-13-15-29-16-14-28-12-10-23/h5-8,18,20,22H,4,9-16H2,1-3H3
InChIKeyPBFURKMOUOWFGW-UHFFFAOYSA-N
XLogP1.58
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide (CID 3095250) is 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide is CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCC1.
What is the InChIKey of 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide?
The InChIKey is PBFURKMOUOWFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O6S/c1-4-18(3)20(22-30(25,26)19-7-5-17(2)6-8-19)21(24)23-9-11-27-13-15-29-16-14-28-12-10-23/h5-8,18,20,22H,4,9-16H2,1-3H3.
What are the key properties of 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide?
4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide has a molecular weight of 442.58 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 3095250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).