4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride

C13H13ClN2O3S2 — CID 63024069

IUPAC4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride
SMILESO=C(NCCCc1ccc(S(=O)(=O)Cl)cc1)c1cscn1
InChIInChI=1S/C13H13ClN2O3S2/c14-21(18,19)11-5-3-10(4-6-11)2-1-7-15-13(17)12-8-20-9-16-12/h3-6,8-9H,1-2,7H2,(H,15,17)
InChIKeyKHBKIIIQTLHFTE-UHFFFAOYSA-N
MW344.85 g/mol
LogP2.43
Rot. Bonds6

About 4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride

4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride (PubChem CID 63024069) has the molecular formula C13H13ClN2O3S2 and a molecular weight of 344.85 g/mol. Its IUPAC name is 4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride
PubChem CID63024069
Molecular FormulaC13H13ClN2O3S2
Molecular Weight344.85 g/mol
Exact Mass344.01
IUPAC Name4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride
SMILESO=C(NCCCc1ccc(S(=O)(=O)Cl)cc1)c1cscn1
InChIInChI=1S/C13H13ClN2O3S2/c14-21(18,19)11-5-3-10(4-6-11)2-1-7-15-13(17)12-8-20-9-16-12/h3-6,8-9H,1-2,7H2,(H,15,17)
InChIKeyKHBKIIIQTLHFTE-UHFFFAOYSA-N
XLogP2.43
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1,3-thiazole-4-carboxamide;ethane
CID 176555037
N-pentyl-1,3-thiazole-4-carboxamide
CID 62045475
N-(4-bromobutyl)-1,3-thiazole-4-carboxamide
CID 106845763
N-(3-acetamidopropyl)-1,3-thiazole-4-carboxamide
CID 84557796
4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride
CID 60906391
11-(1,3-thiazole-4-carbonylamino)undecanoic acid
CID 84556786
N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 110462196
4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride
CID 60906285
N-[2-(3-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 110482292
N-[2-(2-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 110482293
N-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 62044830
N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 63038055

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride?
The IUPAC name of 4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride (CID 63024069) is 4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride is O=C(NCCCc1ccc(S(=O)(=O)Cl)cc1)c1cscn1.
What is the InChIKey of 4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride?
The InChIKey is KHBKIIIQTLHFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S2/c14-21(18,19)11-5-3-10(4-6-11)2-1-7-15-13(17)12-8-20-9-16-12/h3-6,8-9H,1-2,7H2,(H,15,17).
What are the key properties of 4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride?
4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride has a molecular weight of 344.85 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride is sourced from PubChem (CID 63024069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).