N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide

C13H12ClN3O2S2 — CID 103415602

IUPACN-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2ccc(Cl)c(C#CCN)c2)s1
InChIInChI=1S/C13H12ClN3O2S2/c1-9-16-8-13(20-9)21(18,19)17-11-4-5-12(14)10(7-11)3-2-6-15/h4-5,7-8,17H,6,15H2,1H3
InChIKeyJBHYNFIEJQFAHC-UHFFFAOYSA-N
MW341.85 g/mol
LogP2.22
Rot. Bonds3

About N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide

N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 103415602) has the molecular formula C13H12ClN3O2S2 and a molecular weight of 341.85 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID103415602
Molecular FormulaC13H12ClN3O2S2
Molecular Weight341.85 g/mol
Exact Mass341.01
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2ccc(Cl)c(C#CCN)c2)s1
InChIInChI=1S/C13H12ClN3O2S2/c1-9-16-8-13(20-9)21(18,19)17-11-4-5-12(14)10(7-11)3-2-6-15/h4-5,7-8,17H,6,15H2,1H3
InChIKeyJBHYNFIEJQFAHC-UHFFFAOYSA-N
XLogP2.22
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide (CID 103415602) is N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide is Cc1ncc(S(=O)(=O)Nc2ccc(Cl)c(C#CCN)c2)s1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is JBHYNFIEJQFAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S2/c1-9-16-8-13(20-9)21(18,19)17-11-4-5-12(14)10(7-11)3-2-6-15/h4-5,7-8,17H,6,15H2,1H3.
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 341.85 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 103415602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).