N-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride

C15H24ClN3O2S2 — CID 120583757

IUPACN-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride
SMILESCC(C)(C)c1nc2ccc(S(=O)(=O)NCCCCN)cc2s1.Cl
InChIInChI=1S/C15H23N3O2S2.ClH/c1-15(2,3)14-18-12-7-6-11(10-13(12)21-14)22(19,20)17-9-5-4-8-16;/h6-7,10,17H,4-5,8-9,16H2,1-3H3;1H
InChIKeyIGNOEGPVXXSIQG-UHFFFAOYSA-N
MW377.96 g/mol
LogP3.03
Rot. Bonds6

About N-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride

N-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride (PubChem CID 120583757) has the molecular formula C15H24ClN3O2S2 and a molecular weight of 377.96 g/mol. Its IUPAC name is N-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride
PubChem CID120583757
Molecular FormulaC15H24ClN3O2S2
Molecular Weight377.96 g/mol
Exact Mass377.10
IUPAC NameN-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride
SMILESCC(C)(C)c1nc2ccc(S(=O)(=O)NCCCCN)cc2s1.Cl
InChIInChI=1S/C15H23N3O2S2.ClH/c1-15(2,3)14-18-12-7-6-11(10-13(12)21-14)22(19,20)17-9-5-4-8-16;/h6-7,10,17H,4-5,8-9,16H2,1-3H3;1H
InChIKeyIGNOEGPVXXSIQG-UHFFFAOYSA-N
XLogP3.03
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.96
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride
CID 120717580
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 120583345
[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine
CID 119972101
1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978362
2-amino-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide;hydrochloride
CID 119317982
N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride
CID 120583236
N-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine
CID 133324024
N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride
CID 120583777
N-(5-aminopentyl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide
CID 20604027
N-(4-aminobutyl)-4-phenylbenzenesulfonamide
CID 11601917
N-(3-aminopropyl)-3,4-dichlorobenzenesulfonamide
CID 28754074

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride?
The IUPAC name of N-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride (CID 120583757) is N-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride?
The canonical SMILES for N-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride is CC(C)(C)c1nc2ccc(S(=O)(=O)NCCCCN)cc2s1.Cl.
What is the InChIKey of N-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride?
The InChIKey is IGNOEGPVXXSIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S2.ClH/c1-15(2,3)14-18-12-7-6-11(10-13(12)21-14)22(19,20)17-9-5-4-8-16;/h6-7,10,17H,4-5,8-9,16H2,1-3H3;1H.
What are the key properties of N-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride?
N-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride has a molecular weight of 377.96 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride is sourced from PubChem (CID 120583757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).