(NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide

C21H32N2O6S — CID 86581020

IUPAC(NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C(\CC(C)C)C(=O)N2CCOCCOCCCOC2)cc1
InChIInChI=1S/C21H32N2O6S/c1-17(2)15-20(22-30(25,26)19-7-5-18(3)6-8-19)21(24)23-9-12-28-14-13-27-10-4-11-29-16-23/h5-8,17H,4,9-16H2,1-3H3/b22-20+
InChIKeyFUWBOEJGIXXBAZ-LSDHQDQOSA-N
MW440.56 g/mol
LogP2.41
Rot. Bonds5

About (NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide

(NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide (PubChem CID 86581020) has the molecular formula C21H32N2O6S and a molecular weight of 440.56 g/mol. Its IUPAC name is (NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide
PubChem CID86581020
Molecular FormulaC21H32N2O6S
Molecular Weight440.56 g/mol
Exact Mass440.20
IUPAC Name(NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C(\CC(C)C)C(=O)N2CCOCCOCCCOC2)cc1
InChIInChI=1S/C21H32N2O6S/c1-17(2)15-20(22-30(25,26)19-7-5-18(3)6-8-19)21(24)23-9-12-28-14-13-27-10-4-11-29-16-23/h5-8,17H,4,9-16H2,1-3H3/b22-20+
InChIKeyFUWBOEJGIXXBAZ-LSDHQDQOSA-N
XLogP2.41
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide (CID 86581020) is (NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C(\CC(C)C)C(=O)N2CCOCCOCCCOC2)cc1.
What is the InChIKey of (NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide?
The InChIKey is FUWBOEJGIXXBAZ-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H32N2O6S/c1-17(2)15-20(22-30(25,26)19-7-5-18(3)6-8-19)21(24)23-9-12-28-14-13-27-10-4-11-29-16-23/h5-8,17H,4,9-16H2,1-3H3/b22-20+.
What are the key properties of (NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide?
(NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide has a molecular weight of 440.56 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 86581020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).