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

C20H32N2O6S — CID 3095245

IUPAC4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C(=O)N2CCOCCOCCOCC2)C(C)C)cc1
InChIInChI=1S/C20H32N2O6S/c1-16(2)19(21-29(24,25)18-6-4-17(3)5-7-18)20(23)22-8-10-26-12-14-28-15-13-27-11-9-22/h4-7,16,19,21H,8-15H2,1-3H3
InChIKeyHKUOYGONOPCVPJ-UHFFFAOYSA-N
MW428.55 g/mol
LogP1.19
Rot. Bonds5

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

4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide (PubChem CID 3095245) has the molecular formula C20H32N2O6S and a molecular weight of 428.55 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide
PubChem CID3095245
Molecular FormulaC20H32N2O6S
Molecular Weight428.55 g/mol
Exact Mass428.20
IUPAC Name4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C(=O)N2CCOCCOCCOCC2)C(C)C)cc1
InChIInChI=1S/C20H32N2O6S/c1-16(2)19(21-29(24,25)18-6-4-17(3)5-7-18)20(23)22-8-10-26-12-14-28-15-13-27-11-9-22/h4-7,16,19,21H,8-15H2,1-3H3
InChIKeyHKUOYGONOPCVPJ-UHFFFAOYSA-N
XLogP1.19
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 51.19
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)butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide (CID 3095245) is 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-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)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C(=O)N2CCOCCOCCOCC2)C(C)C)cc1.
What is the InChIKey of 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide?
The InChIKey is HKUOYGONOPCVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O6S/c1-16(2)19(21-29(24,25)18-6-4-17(3)5-7-18)20(23)22-8-10-26-12-14-28-15-13-27-11-9-22/h4-7,16,19,21H,8-15H2,1-3H3.
What are the key properties of 4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide?
4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)butan-2-yl]benzenesulfonamide has a molecular weight of 428.55 g/mol, XLogP of 1.19, 5 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)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 3095245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).