2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide

C12H17ClN4O2S2 — CID 61217597

IUPAC2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1cc(C)n(CCCNS(=O)(=O)c2sc(Cl)nc2C)n1
InChIInChI=1S/C12H17ClN4O2S2/c1-8-7-9(2)17(16-8)6-4-5-14-21(18,19)11-10(3)15-12(13)20-11/h7,14H,4-6H2,1-3H3
InChIKeyAGMCLMXVPMUESM-UHFFFAOYSA-N
MW348.88 g/mol
LogP2.29
Rot. Bonds6

About 2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide

2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 61217597) has the molecular formula C12H17ClN4O2S2 and a molecular weight of 348.88 g/mol. Its IUPAC name is 2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide
PubChem CID61217597
Molecular FormulaC12H17ClN4O2S2
Molecular Weight348.88 g/mol
Exact Mass348.05
IUPAC Name2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1cc(C)n(CCCNS(=O)(=O)c2sc(Cl)nc2C)n1
InChIInChI=1S/C12H17ClN4O2S2/c1-8-7-9(2)17(16-8)6-4-5-14-21(18,19)11-10(3)15-12(13)20-11/h7,14H,4-6H2,1-3H3
InChIKeyAGMCLMXVPMUESM-UHFFFAOYSA-N
XLogP2.29
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide (CID 61217597) is 2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide is Cc1cc(C)n(CCCNS(=O)(=O)c2sc(Cl)nc2C)n1.
What is the InChIKey of 2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is AGMCLMXVPMUESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2S2/c1-8-7-9(2)17(16-8)6-4-5-14-21(18,19)11-10(3)15-12(13)20-11/h7,14H,4-6H2,1-3H3.
What are the key properties of 2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide?
2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 348.88 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 61217597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).