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

C11H19ClN2O2S2 — CID 114145871

IUPACN-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCCCC(CCCl)CNS(=O)(=O)c1cnc(C)s1
InChIInChI=1S/C11H19ClN2O2S2/c1-3-4-10(5-6-12)7-14-18(15,16)11-8-13-9(2)17-11/h8,10,14H,3-7H2,1-2H3
InChIKeyQABVKOVIHFUYHH-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.78
Rot. Bonds8

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

N-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 114145871) has the molecular formula C11H19ClN2O2S2 and a molecular weight of 310.87 g/mol. Its IUPAC name is N-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID114145871
Molecular FormulaC11H19ClN2O2S2
Molecular Weight310.87 g/mol
Exact Mass310.06
IUPAC NameN-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCCCC(CCCl)CNS(=O)(=O)c1cnc(C)s1
InChIInChI=1S/C11H19ClN2O2S2/c1-3-4-10(5-6-12)7-14-18(15,16)11-8-13-9(2)17-11/h8,10,14H,3-7H2,1-2H3
InChIKeyQABVKOVIHFUYHH-UHFFFAOYSA-N
XLogP2.78
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.78
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-(2-hydroxyethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103847971
N-(2-hydroxybutyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103414895
N-(2-bromopropyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103416040
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-bromo-3-ethylpentyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 114168907
N-(3-chlorobutyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103415939
N-(2-bromo-3-methylbutyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103416146
N-(3-hydroxypentyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103847995
2-methyl-N-[2-(propylamino)ethyl]-1,3-thiazole-5-sulfonamide;hydrochloride
CID 120716098
5-bromo-N-[2-(2-chloroethyl)pentyl]pyridine-3-sulfonamide
CID 106118270
N-[2-(2-chloroethyl)pentyl]-2,4-dimethylbenzenesulfonamide
CID 106118251

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide (CID 114145871) is N-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide is CCCC(CCCl)CNS(=O)(=O)c1cnc(C)s1.
What is the InChIKey of N-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is QABVKOVIHFUYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O2S2/c1-3-4-10(5-6-12)7-14-18(15,16)11-8-13-9(2)17-11/h8,10,14H,3-7H2,1-2H3.
What are the key properties of N-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide?
N-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 310.87 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 114145871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).