2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide

C13H16ClN3O3S — CID 60846042

IUPAC2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)S(=O)(=O)c1ccc(C#CCN)cc1Cl
InChIInChI=1S/C13H16ClN3O3S/c1-16-13(18)9-17(2)21(19,20)12-6-5-10(4-3-7-15)8-11(12)14/h5-6,8H,7,9,15H2,1-2H3,(H,16,18)
InChIKeyLWNNDVDWUBEXSS-UHFFFAOYSA-N
MW329.81 g/mol
LogP0.02
Rot. Bonds4

About 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide

2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide (PubChem CID 60846042) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide
PubChem CID60846042
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)S(=O)(=O)c1ccc(C#CCN)cc1Cl
InChIInChI=1S/C13H16ClN3O3S/c1-16-13(18)9-17(2)21(19,20)12-6-5-10(4-3-7-15)8-11(12)14/h5-6,8H,7,9,15H2,1-2H3,(H,16,18)
InChIKeyLWNNDVDWUBEXSS-UHFFFAOYSA-N
XLogP0.02
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891421
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide
CID 61466088
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986971
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-ethylacetamide
CID 60845347
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dimethylbenzenesulfonamide
CID 54926203
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428660
N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60822912
4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide
CID 113224293
2,4-dichloro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43215462
4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60844090
2-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 43374804
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 60824169

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide?
The IUPAC name of 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide (CID 60846042) is 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide is CNC(=O)CN(C)S(=O)(=O)c1ccc(C#CCN)cc1Cl.
What is the InChIKey of 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide?
The InChIKey is LWNNDVDWUBEXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-16-13(18)9-17(2)21(19,20)12-6-5-10(4-3-7-15)8-11(12)14/h5-6,8H,7,9,15H2,1-2H3,(H,16,18).
What are the key properties of 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide?
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide has a molecular weight of 329.81 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 60846042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).