2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene

C13H21ClN2O3S — CID 65032503

IUPAC2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene
SMILESCCOc1ccc(NS(=O)(=O)N(CC)CC)cc1CCl
InChIInChI=1S/C13H21ClN2O3S/c1-4-16(5-2)20(17,18)15-12-7-8-13(19-6-3)11(9-12)10-14/h7-9,15H,4-6,10H2,1-3H3
InChIKeySIWGFNHRTUHHRW-UHFFFAOYSA-N
MW320.84 g/mol
LogP2.82
Rot. Bonds8

About 2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene

2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene (PubChem CID 65032503) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene.

Molecular Properties

Compound Name2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene
PubChem CID65032503
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC Name2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene
SMILESCCOc1ccc(NS(=O)(=O)N(CC)CC)cc1CCl
InChIInChI=1S/C13H21ClN2O3S/c1-4-16(5-2)20(17,18)15-12-7-8-13(19-6-3)11(9-12)10-14/h7-9,15H,4-6,10H2,1-3H3
InChIKeySIWGFNHRTUHHRW-UHFFFAOYSA-N
XLogP2.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 52.82
H-Bond Donors ≤ 51
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-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene?
The IUPAC name of 2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene (CID 65032503) is 2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene.
What is the SMILES notation for 2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene?
The canonical SMILES for 2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene is CCOc1ccc(NS(=O)(=O)N(CC)CC)cc1CCl.
What is the InChIKey of 2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene?
The InChIKey is SIWGFNHRTUHHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O3S/c1-4-16(5-2)20(17,18)15-12-7-8-13(19-6-3)11(9-12)10-14/h7-9,15H,4-6,10H2,1-3H3.
What are the key properties of 2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene?
2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene has a molecular weight of 320.84 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(diethylsulfamoylamino)-1-ethoxybenzene is sourced from PubChem (CID 65032503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).