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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Related Compounds

2-(benzenesulfonamido)-N-(3,4-dioxooxazinan-5-yl)-3-methylbutanamide
CID 138730114
N-[1-(3,4-dioxooxazepan-5-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 148587281
2-(benzenesulfonamido)-N-(4,5-dioxo-3-azabicyclo[6.2.1]undecan-6-yl)-3-methylbutanamide
CID 138730384
2-(benzenesulfonamido)-N-(6,7-dioxo-12-thia-5,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-8-yl)-3-methylbutanamide
CID 138730803
2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide
CID 138731105
benzyl N-[1-[(3,4-dioxooxazocan-5-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730509
2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[2,3-d]azonin-6-yl)-3-methylbutanamide
CID 138730294
2-(benzenesulfonamido)-N-(4,5-dioxo-6,13-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-3-methylbutanamide
CID 138730437
benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730080
2-(benzenesulfonamido)-N-(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrido[3,4-d]azonin-6-yl)-3-methylbutanamide
CID 138730646
2-(benzenesulfonamido)-N-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-3-methylbutanamide
CID 138730305
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122

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).