N-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide

C23H34N2O6S — CID 160991586

IUPACN-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)CC1OCCCCCCCNC(=O)C1=O
InChIInChI=1S/C23H34N2O6S/c1-17(2)15-19(25-32(29,30)18-11-7-6-8-12-18)20(26)16-21-22(27)23(28)24-13-9-4-3-5-10-14-31-21/h6-8,11-12,17,19,21,25H,3-5,9-10,13-16H2,1-2H3,(H,24,28)
InChIKeyTURVDQDGKJCAPC-UHFFFAOYSA-N
MW466.60 g/mol
LogP2.37
Rot. Bonds8

About N-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide

N-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide (PubChem CID 160991586) has the molecular formula C23H34N2O6S and a molecular weight of 466.60 g/mol. Its IUPAC name is N-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
PubChem CID160991586
Molecular FormulaC23H34N2O6S
Molecular Weight466.60 g/mol
Exact Mass466.21
IUPAC NameN-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)CC1OCCCCCCCNC(=O)C1=O
InChIInChI=1S/C23H34N2O6S/c1-17(2)15-19(25-32(29,30)18-11-7-6-8-12-18)20(26)16-21-22(27)23(28)24-13-9-4-3-5-10-14-31-21/h6-8,11-12,17,19,21,25H,3-5,9-10,13-16H2,1-2H3,(H,24,28)
InChIKeyTURVDQDGKJCAPC-UHFFFAOYSA-N
XLogP2.37
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide (CID 160991586) is N-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide is CC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)CC1OCCCCCCCNC(=O)C1=O.
What is the InChIKey of N-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
The InChIKey is TURVDQDGKJCAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O6S/c1-17(2)15-19(25-32(29,30)18-11-7-6-8-12-18)20(26)16-21-22(27)23(28)24-13-9-4-3-5-10-14-31-21/h6-8,11-12,17,19,21,25H,3-5,9-10,13-16H2,1-2H3,(H,24,28).
What are the key properties of N-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
N-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide has a molecular weight of 466.60 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dioxo-1-oxa-5-azacyclododec-2-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide is sourced from PubChem (CID 160991586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).