2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide

C14H23N3O3S — CID 106919187

IUPAC2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)S(=O)(=O)c1ccc(CN)c(C)c1
InChIInChI=1S/C14H23N3O3S/c1-5-17(10-14(18)16(3)4)21(19,20)13-7-6-12(9-15)11(2)8-13/h6-8H,5,9-10,15H2,1-4H3
InChIKeyCXJHXOFUKFGQQW-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.55
Rot. Bonds6

About 2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide

2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide (PubChem CID 106919187) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide
PubChem CID106919187
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)S(=O)(=O)c1ccc(CN)c(C)c1
InChIInChI=1S/C14H23N3O3S/c1-5-17(10-14(18)16(3)4)21(19,20)13-7-6-12(9-15)11(2)8-13/h6-8H,5,9-10,15H2,1-4H3
InChIKeyCXJHXOFUKFGQQW-UHFFFAOYSA-N
XLogP0.55
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 63288245
4-(aminomethyl)-N-ethyl-N,3-dimethylbenzenesulfonamide
CID 106919113
2-[(3-amino-4,5-dimethylphenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 43587581
2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-butylamino]acetamide
CID 106919288
4-(aminomethyl)-3-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 106919184
2-[[4-(aminomethyl)-3-methylphenyl]sulfonylamino]-N,N-dimethylacetamide
CID 106919128
2-[[5-(aminomethyl)thiophen-2-yl]sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 106266214
(4-ethylsulfonyl-2-methylphenyl)methanamine
CID 112594406
4-(aminomethyl)-N,3-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106919163
2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-methyl-N-phenylacetamide
CID 100798501
4-(aminomethyl)-N-(4-fluorophenyl)-N,3-dimethylbenzenesulfonamide
CID 106919334
4-(aminomethyl)-N-cyclohexyl-N-ethyl-3-methylbenzenesulfonamide
CID 106919020

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide (CID 106919187) is 2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide is CCN(CC(=O)N(C)C)S(=O)(=O)c1ccc(CN)c(C)c1.
What is the InChIKey of 2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide?
The InChIKey is CXJHXOFUKFGQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-5-17(10-14(18)16(3)4)21(19,20)13-7-6-12(9-15)11(2)8-13/h6-8H,5,9-10,15H2,1-4H3.
What are the key properties of 2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide?
2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide has a molecular weight of 313.42 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)-3-methylphenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 106919187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).