N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C16H23NO6S2 — CID 6600832

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO6S2/c1-12(2)10-17(13-5-8-24(18,19)11-13)25(20,21)14-3-4-15-16(9-14)23-7-6-22-15/h3-4,9,12-13H,5-8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyOSWMOLZBPZNLSZ-ZDUSSCGKSA-N
MW389.50 g/mol
LogP1.29
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 6600832) has the molecular formula C16H23NO6S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID6600832
Molecular FormulaC16H23NO6S2
Molecular Weight389.50 g/mol
Exact Mass389.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO6S2/c1-12(2)10-17(13-5-8-24(18,19)11-13)25(20,21)14-3-4-15-16(9-14)23-7-6-22-15/h3-4,9,12-13H,5-8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyOSWMOLZBPZNLSZ-ZDUSSCGKSA-N
XLogP1.29
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide
CID 7260423
4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide
CID 18287287
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 42999407
6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)pyridine-3-sulfonamide
CID 18229386
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 24511568
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43047631
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)thiophene-2-sulfonamide
CID 25481244
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-phenylbenzenesulfonamide
CID 39978103
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 7260446
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide
CID 45353788
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4965958
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(trifluoromethyl)benzenesulfonamide
CID 46557060

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 6600832) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is OSWMOLZBPZNLSZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO6S2/c1-12(2)10-17(13-5-8-24(18,19)11-13)25(20,21)14-3-4-15-16(9-14)23-7-6-22-15/h3-4,9,12-13H,5-8,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 389.50 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 6600832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).