4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide

C16H23N3O2S2 — CID 119126639

IUPAC4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide
SMILESCC(C)(C)c1ncc(CNCCc2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C16H23N3O2S2/c1-16(2,3)15-19-11-13(22-15)10-18-9-8-12-4-6-14(7-5-12)23(17,20)21/h4-7,11,18H,8-10H2,1-3H3,(H2,17,20,21)
InChIKeyLBGSLGGKZIDQTI-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.42
Rot. Bonds6

About 4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide

4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide (PubChem CID 119126639) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide
PubChem CID119126639
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Name4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide
SMILESCC(C)(C)c1ncc(CNCCc2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C16H23N3O2S2/c1-16(2,3)15-19-11-13(22-15)10-18-9-8-12-4-6-14(7-5-12)23(17,20)21/h4-7,11,18H,8-10H2,1-3H3,(H2,17,20,21)
InChIKeyLBGSLGGKZIDQTI-UHFFFAOYSA-N
XLogP2.42
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.42
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

N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine
CID 103642971
4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 102835092
4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide
CID 60982357
4-[2-(3,3-dimethylbutylamino)ethyl]benzenesulfonamide
CID 60687315
4-[2-(pyridin-4-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 17292493
4-[2-(pyridin-3-ylmethylamino)ethyl]benzenesulfonamide
CID 4718104
4-[2-[(1-methyltriazol-4-yl)methylamino]ethyl]benzenesulfonamide
CID 62755460
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491448
4-[2-[(2-methylphenyl)methylamino]ethyl]benzenesulfonamide
CID 4719674
4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991
N-(4-tert-butylphenyl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 109002567
2-[3-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]propoxy]ethanol
CID 103992620

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide (CID 119126639) is 4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide is CC(C)(C)c1ncc(CNCCc2ccc(S(N)(=O)=O)cc2)s1.
What is the InChIKey of 4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is LBGSLGGKZIDQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-16(2,3)15-19-11-13(22-15)10-18-9-8-12-4-6-14(7-5-12)23(17,20)21/h4-7,11,18H,8-10H2,1-3H3,(H2,17,20,21).
What are the key properties of 4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 353.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 119126639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).