3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide

C13H20ClN3O3S — CID 106275995

IUPAC3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNS(=O)(=O)c1ccc(CN)cc1Cl
InChIInChI=1S/C13H20ClN3O3S/c1-13(2,12(18)16-3)8-17-21(19,20)11-5-4-9(7-15)6-10(11)14/h4-6,17H,7-8,15H2,1-3H3,(H,16,18)
InChIKeyXKHKTHRNLLEISK-UHFFFAOYSA-N
MW333.84 g/mol
LogP0.85
Rot. Bonds6

About 3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide

3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide (PubChem CID 106275995) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide
PubChem CID106275995
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Name3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNS(=O)(=O)c1ccc(CN)cc1Cl
InChIInChI=1S/C13H20ClN3O3S/c1-13(2,12(18)16-3)8-17-21(19,20)11-5-4-9(7-15)6-10(11)14/h4-6,17H,7-8,15H2,1-3H3,(H,16,18)
InChIKeyXKHKTHRNLLEISK-UHFFFAOYSA-N
XLogP0.85
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-2,2-dimethylpropanamide
CID 106275955
3-[(2-amino-4-chlorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 106274947
4-(aminomethyl)-2-chloro-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102904883
3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide
CID 106279745
4-(aminomethyl)-2-chloro-N-(2-ethoxyethyl)benzenesulfonamide
CID 113370382
3-[(2-amino-4-cyanophenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 106274931
3-[(4-cyano-2-methylphenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 103824163
3-[(3-amino-4-methylphenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 106275000
3-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 106275009
4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106016293
3-[(4-hydrazinyl-3-pyridinyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 106278343
N-(3-amino-2,2-difluoropropyl)-2-chloro-4-fluorobenzenesulfonamide
CID 114384009

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide (CID 106275995) is 3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNS(=O)(=O)c1ccc(CN)cc1Cl.
What is the InChIKey of 3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide?
The InChIKey is XKHKTHRNLLEISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S/c1-13(2,12(18)16-3)8-17-21(19,20)11-5-4-9(7-15)6-10(11)14/h4-6,17H,7-8,15H2,1-3H3,(H,16,18).
What are the key properties of 3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide?
3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide has a molecular weight of 333.84 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-2-chlorophenyl]sulfonylamino]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 106275995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).