N-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide

C11H17BrN2O2S2 — CID 103416113

IUPACN-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)NC2CCCCCC2Br)s1
InChIInChI=1S/C11H17BrN2O2S2/c1-8-13-7-11(17-8)18(15,16)14-10-6-4-2-3-5-9(10)12/h7,9-10,14H,2-6H2,1H3
InChIKeyYKRGPIWAIYSGBD-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.83
Rot. Bonds3

About N-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide

N-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 103416113) has the molecular formula C11H17BrN2O2S2 and a molecular weight of 353.31 g/mol. Its IUPAC name is N-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID103416113
Molecular FormulaC11H17BrN2O2S2
Molecular Weight353.31 g/mol
Exact Mass351.99
IUPAC NameN-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)NC2CCCCCC2Br)s1
InChIInChI=1S/C11H17BrN2O2S2/c1-8-13-7-11(17-8)18(15,16)14-10-6-4-2-3-5-9(10)12/h7,9-10,14H,2-6H2,1H3
InChIKeyYKRGPIWAIYSGBD-UHFFFAOYSA-N
XLogP2.83
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.83
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-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide (CID 103416113) is N-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide is Cc1ncc(S(=O)(=O)NC2CCCCCC2Br)s1.
What is the InChIKey of N-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is YKRGPIWAIYSGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S2/c1-8-13-7-11(17-8)18(15,16)14-10-6-4-2-3-5-9(10)12/h7,9-10,14H,2-6H2,1H3.
What are the key properties of N-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide?
N-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 353.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 103416113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).