4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C12H9Cl2N3O2S2 — CID 60844954

IUPAC4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNCC#Cc1cc(Cl)c(S(=O)(=O)Nc2nccs2)c(Cl)c1
InChIInChI=1S/C12H9Cl2N3O2S2/c13-9-6-8(2-1-3-15)7-10(14)11(9)21(18,19)17-12-16-4-5-20-12/h4-7H,3,15H2,(H,16,17)
InChIKeyVUKLDLLQTKIKEG-UHFFFAOYSA-N
MW362.26 g/mol
LogP2.56
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 60844954) has the molecular formula C12H9Cl2N3O2S2 and a molecular weight of 362.26 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID60844954
Molecular FormulaC12H9Cl2N3O2S2
Molecular Weight362.26 g/mol
Exact Mass360.95
IUPAC Name4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNCC#Cc1cc(Cl)c(S(=O)(=O)Nc2nccs2)c(Cl)c1
InChIInChI=1S/C12H9Cl2N3O2S2/c13-9-6-8(2-1-3-15)7-10(14)11(9)21(18,19)17-12-16-4-5-20-12/h4-7H,3,15H2,(H,16,17)
InChIKeyVUKLDLLQTKIKEG-UHFFFAOYSA-N
XLogP2.56
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 54926490
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60845136
4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide
CID 60845685
4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60823787
4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide
CID 60844319
3-amino-5-chloro-4-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 29041502
N'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide
CID 86611701
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
5-chloro-4-ethoxy-2-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 110757998
2-amino-4-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 64899112
2-(ethylaminomethyl)-4-methyl-N-(1,3-thiazol-2-yl)thiophene-3-sulfonamide
CID 106031666
2,6-dichloro-N-ethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823183

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 60844954) is 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide is NCC#Cc1cc(Cl)c(S(=O)(=O)Nc2nccs2)c(Cl)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is VUKLDLLQTKIKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2S2/c13-9-6-8(2-1-3-15)7-10(14)11(9)21(18,19)17-12-16-4-5-20-12/h4-7H,3,15H2,(H,16,17).
What are the key properties of 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 362.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 60844954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).