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

C8H13ClN2O2S2 — CID 103415939

IUPACN-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)NCCC(C)Cl)s1
InChIInChI=1S/C8H13ClN2O2S2/c1-6(9)3-4-11-15(12,13)8-5-10-7(2)14-8/h5-6,11H,3-4H2,1-2H3
InChIKeyOMCNAQJWRPHNOJ-UHFFFAOYSA-N
MW268.79 g/mol
LogP1.75
Rot. Bonds5

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

N-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 103415939) has the molecular formula C8H13ClN2O2S2 and a molecular weight of 268.79 g/mol. Its IUPAC name is N-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID103415939
Molecular FormulaC8H13ClN2O2S2
Molecular Weight268.79 g/mol
Exact Mass268.01
IUPAC NameN-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)NCCC(C)Cl)s1
InChIInChI=1S/C8H13ClN2O2S2/c1-6(9)3-4-11-15(12,13)8-5-10-7(2)14-8/h5-6,11H,3-4H2,1-2H3
InChIKeyOMCNAQJWRPHNOJ-UHFFFAOYSA-N
XLogP1.75
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
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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Related Compounds

N-(3-hydroxypentyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103847995
N-(2-hydroxyethyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103847901
N-(2-bromopropyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103416040
3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]propanoic acid
CID 103862594
2-methyl-N-[2-(propylamino)ethyl]-1,3-thiazole-5-sulfonamide;hydrochloride
CID 120716098
N-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103416146
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-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 114145871
N-(2-hydroxybutyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103414895
N-[2-(4-hydroxyphenyl)ethyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103847923
N-(1-bromopropan-2-yl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103416028

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide (CID 103415939) is N-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide is Cc1ncc(S(=O)(=O)NCCC(C)Cl)s1.
What is the InChIKey of N-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is OMCNAQJWRPHNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O2S2/c1-6(9)3-4-11-15(12,13)8-5-10-7(2)14-8/h5-6,11H,3-4H2,1-2H3.
What are the key properties of N-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide?
N-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 268.79 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 103415939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).