3-sulfonylbutanamide

C4H7NO3S — CID 87629515

IUPAC3-sulfonylbutanamide
SMILESCC(CC(N)=O)=S(=O)=O
InChIInChI=1S/C4H7NO3S/c1-3(9(7)8)2-4(5)6/h2H2,1H3,(H2,5,6)
InChIKeyBZJWEZNIZXJFHK-UHFFFAOYSA-N
MW149.17 g/mol
LogP-1.07
Rot. Bonds2

About 3-sulfonylbutanamide

3-sulfonylbutanamide (PubChem CID 87629515) has the molecular formula C4H7NO3S and a molecular weight of 149.17 g/mol. Its IUPAC name is 3-sulfonylbutanamide.

Molecular Properties

Compound Name3-sulfonylbutanamide
PubChem CID87629515
Molecular FormulaC4H7NO3S
Molecular Weight149.17 g/mol
Exact Mass149.01
IUPAC Name3-sulfonylbutanamide
SMILESCC(CC(N)=O)=S(=O)=O
InChIInChI=1S/C4H7NO3S/c1-3(9(7)8)2-4(5)6/h2H2,1H3,(H2,5,6)
InChIKeyBZJWEZNIZXJFHK-UHFFFAOYSA-N
XLogP-1.07
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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amino(2-sulfonylpropylimino)methanesulfinic acid
CID 22034920
propanamide;thionyl dichloride
CID 161371403
acetamide
CID 139024037
(4Z)-4-hydroxyimino-3-oxopentanamide
CID 21312506
acetamide;bis(N-methylmethanamine)
CID 172694142
3-amino-3-oxopropanoic acid;sulfane
CID 175305648
3,5-dimethylhex-3-enamide
CID 76566666

Frequently Asked Questions

What is the IUPAC name of 3-sulfonylbutanamide?
The IUPAC name of 3-sulfonylbutanamide (CID 87629515) is 3-sulfonylbutanamide.
What is the SMILES notation for 3-sulfonylbutanamide?
The canonical SMILES for 3-sulfonylbutanamide is CC(CC(N)=O)=S(=O)=O.
What is the InChIKey of 3-sulfonylbutanamide?
The InChIKey is BZJWEZNIZXJFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3S/c1-3(9(7)8)2-4(5)6/h2H2,1H3,(H2,5,6).
What are the key properties of 3-sulfonylbutanamide?
3-sulfonylbutanamide has a molecular weight of 149.17 g/mol, XLogP of -1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfonylbutanamide is sourced from PubChem (CID 87629515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).