N-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide

C9H13ClN2O2S2 — CID 103415967

IUPACN-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)NCC2CC(Cl)C2)s1
InChIInChI=1S/C9H13ClN2O2S2/c1-6-11-5-9(15-6)16(13,14)12-4-7-2-8(10)3-7/h5,7-8,12H,2-4H2,1H3
InChIKeyXHPCVMLUFYZUIJ-UHFFFAOYSA-N
MW280.80 g/mol
LogP1.75
Rot. Bonds4

About N-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide

N-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 103415967) has the molecular formula C9H13ClN2O2S2 and a molecular weight of 280.80 g/mol. Its IUPAC name is N-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID103415967
Molecular FormulaC9H13ClN2O2S2
Molecular Weight280.80 g/mol
Exact Mass280.01
IUPAC NameN-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)NCC2CC(Cl)C2)s1
InChIInChI=1S/C9H13ClN2O2S2/c1-6-11-5-9(15-6)16(13,14)12-4-7-2-8(10)3-7/h5,7-8,12H,2-4H2,1H3
InChIKeyXHPCVMLUFYZUIJ-UHFFFAOYSA-N
XLogP1.75
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide (CID 103415967) is N-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide is Cc1ncc(S(=O)(=O)NCC2CC(Cl)C2)s1.
What is the InChIKey of N-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is XHPCVMLUFYZUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S2/c1-6-11-5-9(15-6)16(13,14)12-4-7-2-8(10)3-7/h5,7-8,12H,2-4H2,1H3.
What are the key properties of N-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide?
N-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 280.80 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclobutyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 103415967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).