2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide

C13H18Cl3NO3S — CID 82944632

IUPAC2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1cc(CCl)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl3NO3S/c1-9(2)17(4-5-20-3)21(18,19)13-6-10(8-14)11(15)7-12(13)16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyVMTSSBKSJLHOTD-UHFFFAOYSA-N
MW374.72 g/mol
LogP3.78
Rot. Bonds7

About 2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide

2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 82944632) has the molecular formula C13H18Cl3NO3S and a molecular weight of 374.72 g/mol. Its IUPAC name is 2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID82944632
Molecular FormulaC13H18Cl3NO3S
Molecular Weight374.72 g/mol
Exact Mass373.01
IUPAC Name2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOCCN(C(C)C)S(=O)(=O)c1cc(CCl)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl3NO3S/c1-9(2)17(4-5-20-3)21(18,19)13-6-10(8-14)11(15)7-12(13)16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyVMTSSBKSJLHOTD-UHFFFAOYSA-N
XLogP3.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.72
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide (CID 82944632) is 2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide is COCCN(C(C)C)S(=O)(=O)c1cc(CCl)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is VMTSSBKSJLHOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3NO3S/c1-9(2)17(4-5-20-3)21(18,19)13-6-10(8-14)11(15)7-12(13)16/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide?
2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 374.72 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 82944632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).