4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid

C10H19NO7S2 — CID 103153587

IUPAC4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid
SMILESCOC(CNS(=O)(=O)C1CCS(=O)(=O)CC1)CC(=O)O
InChIInChI=1S/C10H19NO7S2/c1-18-8(6-10(12)13)7-11-20(16,17)9-2-4-19(14,15)5-3-9/h8-9,11H,2-7H2,1H3,(H,12,13)
InChIKeyGDCGKWSCDSSVPW-UHFFFAOYSA-N
MW329.40 g/mol
LogP-1.03
Rot. Bonds7

About 4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid

4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid (PubChem CID 103153587) has the molecular formula C10H19NO7S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid
PubChem CID103153587
Molecular FormulaC10H19NO7S2
Molecular Weight329.40 g/mol
Exact Mass329.06
IUPAC Name4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid
SMILESCOC(CNS(=O)(=O)C1CCS(=O)(=O)CC1)CC(=O)O
InChIInChI=1S/C10H19NO7S2/c1-18-8(6-10(12)13)7-11-20(16,17)9-2-4-19(14,15)5-3-9/h8-9,11H,2-7H2,1H3,(H,12,13)
InChIKeyGDCGKWSCDSSVPW-UHFFFAOYSA-N
XLogP-1.03
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-hydroxypropyl]-1,1-dioxothiane-4-sulfonamide
CID 83030738
3-methoxy-4-(sulfamoylamino)butanoic acid
CID 103153567
3-methoxy-4-(methylsulfamoylamino)butanoic acid
CID 103153444
1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiane-4-sulfonamide
CID 103833962
3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide
CID 55102041
3-methoxy-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid
CID 103153472
N-ethyl-1,1-dioxothiane-4-sulfonamide
CID 62086014
4-(ethylsulfamoylamino)-3-methoxybutanoic acid
CID 103153439
N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084754
N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide
CID 66091585
N-[(2S)-2-hydroxypropyl]-1,1-dioxothiolane-3-sulfonamide
CID 83058487
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]acetate
CID 43624219

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid (CID 103153587) is 4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid is COC(CNS(=O)(=O)C1CCS(=O)(=O)CC1)CC(=O)O.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid?
The InChIKey is GDCGKWSCDSSVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO7S2/c1-18-8(6-10(12)13)7-11-20(16,17)9-2-4-19(14,15)5-3-9/h8-9,11H,2-7H2,1H3,(H,12,13).
What are the key properties of 4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid?
4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid has a molecular weight of 329.40 g/mol, XLogP of -1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid is sourced from PubChem (CID 103153587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).