N-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide

C9H9Cl3N2O3S — CID 110838915

IUPACN-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide
SMILESNCc1ccc(S(=O)(=O)NC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C9H9Cl3N2O3S/c10-9(11,12)8(15)14-18(16,17)7-3-1-6(5-13)2-4-7/h1-4H,5,13H2,(H,14,15)
InChIKeyMEEAIKGASQLZJU-UHFFFAOYSA-N
MW331.61 g/mol
LogP1.32
Rot. Bonds3

About N-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide

N-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide (PubChem CID 110838915) has the molecular formula C9H9Cl3N2O3S and a molecular weight of 331.61 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide
PubChem CID110838915
Molecular FormulaC9H9Cl3N2O3S
Molecular Weight331.61 g/mol
Exact Mass329.94
IUPAC NameN-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide
SMILESNCc1ccc(S(=O)(=O)NC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C9H9Cl3N2O3S/c10-9(11,12)8(15)14-18(16,17)7-3-1-6(5-13)2-4-7/h1-4H,5,13H2,(H,14,15)
InChIKeyMEEAIKGASQLZJU-UHFFFAOYSA-N
XLogP1.32
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.61
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-aminoethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide
CID 110839455
1-[4-(aminomethyl)phenyl]sulfonyl-3-[[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]-diphenylmethyl]urea
CID 174713891
N-[4-(aminomethyl)phenyl]sulfonyl-2,3-dihydro-1H-indene-2-carboxamide
CID 112521990
2-[[4-(aminomethyl)phenyl]sulfonylamino]-N,N-dimethylacetamide
CID 43310982
N-[2-[[4-(aminomethyl)phenyl]sulfonylamino]ethyl]acetamide
CID 43552821
N-[[4-(aminomethyl)phenyl]methyl]-4-chlorobenzenesulfonamide
CID 81089757
4-(aminomethyl)-N-(3-hydroxypropyl)benzenesulfonamide
CID 102537257
3-amino-N-[4-(2-aminoethyl)phenyl]sulfonylpropanamide
CID 110839421
2-amino-N-(4-chlorophenyl)sulfonylacetamide
CID 23501070
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-(2-chloro-6-ethylphenyl)ethyl]urea
CID 174454675
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 70094597
ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate
CID 69157083

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide?
The IUPAC name of N-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide (CID 110838915) is N-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide?
The canonical SMILES for N-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide is NCc1ccc(S(=O)(=O)NC(=O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide?
The InChIKey is MEEAIKGASQLZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3N2O3S/c10-9(11,12)8(15)14-18(16,17)7-3-1-6(5-13)2-4-7/h1-4H,5,13H2,(H,14,15).
What are the key properties of N-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide?
N-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide has a molecular weight of 331.61 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]sulfonyl-2,2,2-trichloroacetamide is sourced from PubChem (CID 110838915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).