N-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide

C11H15ClN2O3S — CID 63663947

IUPACN-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNS(=O)(=O)CCl)cc1
InChIInChI=1S/C11H15ClN2O3S/c1-9-2-4-10(5-3-9)11(15)13-6-7-14-18(16,17)8-12/h2-5,14H,6-8H2,1H3,(H,13,15)
InChIKeyAWAQPHKLVYSYHI-UHFFFAOYSA-N
MW290.77 g/mol
LogP0.84
Rot. Bonds6

About N-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide

N-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide (PubChem CID 63663947) has the molecular formula C11H15ClN2O3S and a molecular weight of 290.77 g/mol. Its IUPAC name is N-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide
PubChem CID63663947
Molecular FormulaC11H15ClN2O3S
Molecular Weight290.77 g/mol
Exact Mass290.05
IUPAC NameN-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNS(=O)(=O)CCl)cc1
InChIInChI=1S/C11H15ClN2O3S/c1-9-2-4-10(5-3-9)11(15)13-6-7-14-18(16,17)8-12/h2-5,14H,6-8H2,1H3,(H,13,15)
InChIKeyAWAQPHKLVYSYHI-UHFFFAOYSA-N
XLogP0.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-[2-(2-chloropropanoylamino)ethyl]-4-methylbenzamide
CID 54880790
N-[2-(5-chloropentanoylamino)ethyl]-4-methylbenzamide
CID 60966598
N-[2-[(2-aminoacetyl)amino]ethyl]-4-methylbenzamide
CID 54880610
4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide
CID 54880636
methyl 2-[(4-methylbenzoyl)amino]ethanesulfonate
CID 130439386
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]-4-methylbenzamide
CID 108570686
3,4-dichloro-N-[2-(ethylsulfonylamino)ethyl]benzamide
CID 38426855
N-[2-[bis[2-[(4-methylbenzoyl)amino]ethyl]amino]ethyl]-4-methylbenzamide
CID 15462667
N-[2-(cyanoamino)ethyl]-4-methylbenzamide
CID 62481255

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide (CID 63663947) is N-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNS(=O)(=O)CCl)cc1.
What is the InChIKey of N-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide?
The InChIKey is AWAQPHKLVYSYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3S/c1-9-2-4-10(5-3-9)11(15)13-6-7-14-18(16,17)8-12/h2-5,14H,6-8H2,1H3,(H,13,15).
What are the key properties of N-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide?
N-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide has a molecular weight of 290.77 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide is sourced from PubChem (CID 63663947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).