4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide

C13H20ClNO3S — CID 63205570

IUPAC4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCC(Cl)Cc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C13H20ClNO3S/c1-10(2)15-19(16,17)13-6-4-11(5-7-13)8-12(14)9-18-3/h4-7,10,12,15H,8-9H2,1-3H3
InChIKeyAGQXFEIAWTXISR-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.17
Rot. Bonds7

About 4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide

4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 63205570) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID63205570
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Name4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCC(Cl)Cc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C13H20ClNO3S/c1-10(2)15-19(16,17)13-6-4-11(5-7-13)8-12(14)9-18-3/h4-7,10,12,15H,8-9H2,1-3H3
InChIKeyAGQXFEIAWTXISR-UHFFFAOYSA-N
XLogP2.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 19681167
4-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 51183649
4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide
CID 19107613
4-methoxy-N-[(2R)-1-methoxypropan-2-yl]benzenesulfonamide
CID 884361
N-[2-(2-methoxyethylamino)ethyl]-4-(2-methylpropyl)benzenesulfonamide;hydrochloride
CID 120717422
4-iodo-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]benzenesulfonamide
CID 74229527
4-tert-butyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 42913111
4-(propan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958107
4-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]benzenesulfonamide
CID 61060131
N-propan-2-yl-4-[2-(propylamino)ethoxy]benzenesulfonamide
CID 62349082
N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide
CID 106245506
N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185109

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide (CID 63205570) is 4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide is COCC(Cl)Cc1ccc(S(=O)(=O)NC(C)C)cc1.
What is the InChIKey of 4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is AGQXFEIAWTXISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-10(2)15-19(16,17)13-6-4-11(5-7-13)8-12(14)9-18-3/h4-7,10,12,15H,8-9H2,1-3H3.
What are the key properties of 4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide?
4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 305.83 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-methoxypropyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 63205570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).