2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride

C16H26ClN3O3S2 — CID 120717580

IUPAC2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride
SMILESCOCCNCCNS(=O)(=O)c1ccc2nc(C(C)(C)C)sc2c1.Cl
InChIInChI=1S/C16H25N3O3S2.ClH/c1-16(2,3)15-19-13-6-5-12(11-14(13)23-15)24(20,21)18-8-7-17-9-10-22-4;/h5-6,11,17-18H,7-10H2,1-4H3;1H
InChIKeyWTQLMBOADUXMQW-UHFFFAOYSA-N
MW407.99 g/mol
LogP2.53
Rot. Bonds8

About 2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride

2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride (PubChem CID 120717580) has the molecular formula C16H26ClN3O3S2 and a molecular weight of 407.99 g/mol. Its IUPAC name is 2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride.

Molecular Properties

Compound Name2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride
PubChem CID120717580
Molecular FormulaC16H26ClN3O3S2
Molecular Weight407.99 g/mol
Exact Mass407.11
IUPAC Name2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride
SMILESCOCCNCCNS(=O)(=O)c1ccc2nc(C(C)(C)C)sc2c1.Cl
InChIInChI=1S/C16H25N3O3S2.ClH/c1-16(2,3)15-19-13-6-5-12(11-14(13)23-15)24(20,21)18-8-7-17-9-10-22-4;/h5-6,11,17-18H,7-10H2,1-4H3;1H
InChIKeyWTQLMBOADUXMQW-UHFFFAOYSA-N
XLogP2.53
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride
CID 120583757
4-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717595
N-[2-(2-methoxyethylamino)ethyl]naphthalene-2-sulfonamide
CID 83036908
5-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]thiophene-2-sulfonamide;hydrochloride
CID 120717305
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 58839440
N-[2-(2-methoxyethylamino)ethyl]-4-(4-methoxyphenoxy)benzenesulfonamide;hydrochloride
CID 120717957
N-[2-(2-methoxyethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;hydrochloride
CID 120717803
N-[2-(2-methoxyethylamino)ethyl]-3-(methoxymethyl)benzenesulfonamide;hydrochloride
CID 120717658
3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039010
methyl 5-[2-(2-methoxyethylamino)ethylsulfamoyl]-2-methylbenzoate
CID 120717694
N-[2-(2-methoxyethylamino)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride
CID 120717558
5-[2-(2-methoxyethylamino)ethylsulfamoyl]-2-methylbenzamide;hydrochloride
CID 120717421

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride?
The IUPAC name of 2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride (CID 120717580) is 2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride.
What is the SMILES notation for 2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride?
The canonical SMILES for 2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride is COCCNCCNS(=O)(=O)c1ccc2nc(C(C)(C)C)sc2c1.Cl.
What is the InChIKey of 2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride?
The InChIKey is WTQLMBOADUXMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S2.ClH/c1-16(2,3)15-19-13-6-5-12(11-14(13)23-15)24(20,21)18-8-7-17-9-10-22-4;/h5-6,11,17-18H,7-10H2,1-4H3;1H.
What are the key properties of 2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride?
2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride has a molecular weight of 407.99 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride is sourced from PubChem (CID 120717580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).