3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide

C13H15ClN2O2S2 — CID 79585858

IUPAC3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1ccc(-c2nccs2)cc1
InChIInChI=1S/C13H15ClN2O2S2/c1-10(8-14)9-20(17,18)16-12-4-2-11(3-5-12)13-15-6-7-19-13/h2-7,10,16H,8-9H2,1H3
InChIKeyLSJXAGFFXQVOJK-UHFFFAOYSA-N
MW330.86 g/mol
LogP3.43
Rot. Bonds6

About 3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide

3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide (PubChem CID 79585858) has the molecular formula C13H15ClN2O2S2 and a molecular weight of 330.86 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide
PubChem CID79585858
Molecular FormulaC13H15ClN2O2S2
Molecular Weight330.86 g/mol
Exact Mass330.03
IUPAC Name3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1ccc(-c2nccs2)cc1
InChIInChI=1S/C13H15ClN2O2S2/c1-10(8-14)9-20(17,18)16-12-4-2-11(3-5-12)13-15-6-7-19-13/h2-7,10,16H,8-9H2,1H3
InChIKeyLSJXAGFFXQVOJK-UHFFFAOYSA-N
XLogP3.43
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(4-chlorophenyl)-2-methylpropane-1-sulfonamide
CID 79585905
3-chloro-N-(4-hydroxyphenyl)-2-methylpropane-1-sulfonamide
CID 79585459
3-chloro-2-methyl-N-(4-pentylphenyl)propane-1-sulfonamide
CID 79585956
3-chloro-2-methyl-N-[1-(1,3-thiazol-2-yl)propyl]propane-1-sulfonamide
CID 79585893
N-butan-2-yl-4-(1,3-thiazol-2-yl)aniline
CID 60927080
2-[4-[(3-chloro-2-methylpropyl)sulfonylamino]phenyl]-N-ethylacetamide
CID 79556556
3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide
CID 114389018
3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide
CID 79580115
2-[4-[(3-chloro-2-methylpropyl)sulfonylamino]phenoxy]acetamide
CID 79586204
2-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole
CID 901538
N-(2,2-dimethoxyethyl)-4-(1,3-thiazol-2-yl)aniline
CID 63696540
3-chloro-2-methyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propane-1-sulfonamide
CID 79557372

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide (CID 79585858) is 3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide is CC(CCl)CS(=O)(=O)Nc1ccc(-c2nccs2)cc1.
What is the InChIKey of 3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide?
The InChIKey is LSJXAGFFXQVOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S2/c1-10(8-14)9-20(17,18)16-12-4-2-11(3-5-12)13-15-6-7-19-13/h2-7,10,16H,8-9H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide?
3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide has a molecular weight of 330.86 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 79585858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).