3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide

C16H26ClNO2S — CID 79489344

IUPAC3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CC(C)C)S(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C16H26ClNO2S/c1-5-15(6-2)18(12-13(3)4)21(19,20)16-9-7-8-14(10-16)11-17/h7-10,13,15H,5-6,11-12H2,1-4H3
InChIKeyVYQKGKBHHRYCKT-UHFFFAOYSA-N
MW331.91 g/mol
LogP4.26
Rot. Bonds8

About 3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide

3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide (PubChem CID 79489344) has the molecular formula C16H26ClNO2S and a molecular weight of 331.91 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
PubChem CID79489344
Molecular FormulaC16H26ClNO2S
Molecular Weight331.91 g/mol
Exact Mass331.14
IUPAC Name3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CC(C)C)S(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C16H26ClNO2S/c1-5-15(6-2)18(12-13(3)4)21(19,20)16-9-7-8-14(10-16)11-17/h7-10,13,15H,5-6,11-12H2,1-4H3
InChIKeyVYQKGKBHHRYCKT-UHFFFAOYSA-N
XLogP4.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.91
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82965253
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79490220
3-(aminomethyl)-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 43265789
3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79491521
2-amino-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79484270
2-bromo-5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-sulfonamide
CID 79488410
3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 54999331
6-amino-N-(2-methylpropyl)-N-pentan-3-ylpyridine-3-sulfonamide
CID 79483194
3-amino-2-methyl-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79490206
N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide
CID 80674481
4-[2-methylpropyl(pentan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 79490948

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide (CID 79489344) is 3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(CC(C)C)S(=O)(=O)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is VYQKGKBHHRYCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2S/c1-5-15(6-2)18(12-13(3)4)21(19,20)16-9-7-8-14(10-16)11-17/h7-10,13,15H,5-6,11-12H2,1-4H3.
What are the key properties of 3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide?
3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 331.91 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 79489344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).