2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide

C13H16ClN3O3S — CID 61466088

IUPAC2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide
SMILESCNC(=O)C(C)NS(=O)(=O)c1ccc(C#CCN)cc1Cl
InChIInChI=1S/C13H16ClN3O3S/c1-9(13(18)16-2)17-21(19,20)12-6-5-10(4-3-7-15)8-11(12)14/h5-6,8-9,17H,7,15H2,1-2H3,(H,16,18)
InChIKeyMSMWLBKMWKOHCQ-UHFFFAOYSA-N
MW329.81 g/mol
LogP0.06
Rot. Bonds4

About 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide

2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide (PubChem CID 61466088) 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]sulfonylamino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide
PubChem CID61466088
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide
SMILESCNC(=O)C(C)NS(=O)(=O)c1ccc(C#CCN)cc1Cl
InChIInChI=1S/C13H16ClN3O3S/c1-9(13(18)16-2)17-21(19,20)12-6-5-10(4-3-7-15)8-11(12)14/h5-6,8-9,17H,7,15H2,1-2H3,(H,16,18)
InChIKeyMSMWLBKMWKOHCQ-UHFFFAOYSA-N
XLogP0.06
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate
CID 61497994
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide
CID 60846042
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-ethylacetamide
CID 60845347
4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60844090
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide
CID 54926247
2-[[3-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]-N-ethylpropanamide
CID 61479211
methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate
CID 61498035
2-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N-methylpropanamide
CID 61466477
4-(3-aminoprop-1-ynyl)-2-chloro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63962911
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986971
4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 60844317
2,6-dichloro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 61066776

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide?
The IUPAC name of 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide (CID 61466088) is 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide.
What is the SMILES notation for 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide?
The canonical SMILES for 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide is CNC(=O)C(C)NS(=O)(=O)c1ccc(C#CCN)cc1Cl.
What is the InChIKey of 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide?
The InChIKey is MSMWLBKMWKOHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-9(13(18)16-2)17-21(19,20)12-6-5-10(4-3-7-15)8-11(12)14/h5-6,8-9,17H,7,15H2,1-2H3,(H,16,18).
What are the key properties of 2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide?
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide has a molecular weight of 329.81 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 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]sulfonylamino]-N-methylpropanamide is sourced from PubChem (CID 61466088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).