4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide

C8H13ClN2O3S2 — CID 105055906

IUPAC4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide
SMILESO=c1[nH]c(CNS(=O)(=O)CCCCCl)cs1
InChIInChI=1S/C8H13ClN2O3S2/c9-3-1-2-4-16(13,14)10-5-7-6-15-8(12)11-7/h6,10H,1-5H2,(H,11,12)
InChIKeyNWHBSGBYZSXKRK-UHFFFAOYSA-N
MW284.79 g/mol
LogP0.87
Rot. Bonds7

About 4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide

4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide (PubChem CID 105055906) has the molecular formula C8H13ClN2O3S2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide
PubChem CID105055906
Molecular FormulaC8H13ClN2O3S2
Molecular Weight284.79 g/mol
Exact Mass284.01
IUPAC Name4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide
SMILESO=c1[nH]c(CNS(=O)(=O)CCCCCl)cs1
InChIInChI=1S/C8H13ClN2O3S2/c9-3-1-2-4-16(13,14)10-5-7-6-15-8(12)11-7/h6,10H,1-5H2,(H,11,12)
InChIKeyNWHBSGBYZSXKRK-UHFFFAOYSA-N
XLogP0.87
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide (CID 105055906) is 4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide is O=c1[nH]c(CNS(=O)(=O)CCCCCl)cs1.
What is the InChIKey of 4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide?
The InChIKey is NWHBSGBYZSXKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O3S2/c9-3-1-2-4-16(13,14)10-5-7-6-15-8(12)11-7/h6,10H,1-5H2,(H,11,12).
What are the key properties of 4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide?
4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide has a molecular weight of 284.79 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butane-1-sulfonamide is sourced from PubChem (CID 105055906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).