2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide

C17H23N3O6S — CID 138731399

IUPAC2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1CCCONC(=O)C1=O
InChIInChI=1S/C17H23N3O6S/c1-11(2)14(20-27(24,25)12-7-4-3-5-8-12)16(22)18-13-9-6-10-26-19-17(23)15(13)21/h3-5,7-8,11,13-14,20H,6,9-10H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyMWZQCFUJWRPLIT-UHFFFAOYSA-N
MW397.45 g/mol
LogP-0.12
Rot. Bonds6

About 2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide

2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide (PubChem CID 138731399) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide
PubChem CID138731399
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1CCCONC(=O)C1=O
InChIInChI=1S/C17H23N3O6S/c1-11(2)14(20-27(24,25)12-7-4-3-5-8-12)16(22)18-13-9-6-10-26-19-17(23)15(13)21/h3-5,7-8,11,13-14,20H,6,9-10H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyMWZQCFUJWRPLIT-UHFFFAOYSA-N
XLogP-0.12
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
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 2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide?
The IUPAC name of 2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide (CID 138731399) is 2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1CCCONC(=O)C1=O.
What is the InChIKey of 2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide?
The InChIKey is MWZQCFUJWRPLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-11(2)14(20-27(24,25)12-7-4-3-5-8-12)16(22)18-13-9-6-10-26-19-17(23)15(13)21/h3-5,7-8,11,13-14,20H,6,9-10H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of 2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide?
2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide has a molecular weight of 397.45 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-(3,4-dioxooxazocan-5-yl)-3-methylbutanamide is sourced from PubChem (CID 138731399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).