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

C9H15BrN2O2S2 — CID 103416146

IUPACN-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)NCC(Br)C(C)C)s1
InChIInChI=1S/C9H15BrN2O2S2/c1-6(2)8(10)4-12-16(13,14)9-5-11-7(3)15-9/h5-6,8,12H,4H2,1-3H3
InChIKeySHLDJZGQGKUOGE-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.15
Rot. Bonds5

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

N-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 103416146) has the molecular formula C9H15BrN2O2S2 and a molecular weight of 327.27 g/mol. Its IUPAC name is N-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID103416146
Molecular FormulaC9H15BrN2O2S2
Molecular Weight327.27 g/mol
Exact Mass325.98
IUPAC NameN-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)NCC(Br)C(C)C)s1
InChIInChI=1S/C9H15BrN2O2S2/c1-6(2)8(10)4-12-16(13,14)9-5-11-7(3)15-9/h5-6,8,12H,4H2,1-3H3
InChIKeySHLDJZGQGKUOGE-UHFFFAOYSA-N
XLogP2.15
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromopropyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103416040
N-(2-bromo-3-ethylpentyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 114168907
N-(2,2-dimethoxyethyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103414719
N-[(2R)-2-(ethylamino)propyl]-2-methyl-1,3-thiazole-5-sulfonamide;hydrochloride
CID 120664525
N-(2-hydroxybutyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103414895
4-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]pentanoic acid
CID 103414340
N-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103415939
N-(1-bromopropan-2-yl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103416028
N-(2-hydroxyethyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103847901
N-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 114145871
N-[2-(2-hydroxyethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103847971
N-[(E)-4-aminobut-2-enyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103415343

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide (CID 103416146) is N-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide is Cc1ncc(S(=O)(=O)NCC(Br)C(C)C)s1.
What is the InChIKey of N-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is SHLDJZGQGKUOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O2S2/c1-6(2)8(10)4-12-16(13,14)9-5-11-7(3)15-9/h5-6,8,12H,4H2,1-3H3.
What are the key properties of N-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide?
N-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 327.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 103416146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).