3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide

C13H20ClNO3S — CID 82965253

IUPAC3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C13H20ClNO3S/c1-11(2)15(7-8-18-3)19(16,17)13-6-4-5-12(9-13)10-14/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyPCXYGTBXSJRVPK-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.47
Rot. Bonds7

About 3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide

3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 82965253) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID82965253
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Name3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C13H20ClNO3S/c1-11(2)15(7-8-18-3)19(16,17)13-6-4-5-12(9-13)10-14/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyPCXYGTBXSJRVPK-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82959752
3-amino-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82948814
3-(chloromethyl)-4-ethyl-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82943175
3-acetyl-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82951128
3-bromo-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 61060778
3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79489344
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
2-bromo-5-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 114363699
4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82944052
N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 107091030
N-(1-cyclopropylethyl)-3-hydroxy-N-(2-methoxyethyl)benzenesulfonamide
CID 81258859
3-(aminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82948850

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide (CID 82965253) is 3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide is COCCN(C(C)C)S(=O)(=O)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is PCXYGTBXSJRVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-11(2)15(7-8-18-3)19(16,17)13-6-4-5-12(9-13)10-14/h4-6,9,11H,7-8,10H2,1-3H3.
What are the key properties of 3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 305.83 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 82965253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).