4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide

C15H21N3O2S2 — CID 47020602

IUPAC4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide
SMILESCCc1nc(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cs1
InChIInChI=1S/C15H21N3O2S2/c1-4-15-17-13(10-21-15)9-18(3)11(2)12-5-7-14(8-6-12)22(16,19)20/h5-8,10-11H,4,9H2,1-3H3,(H2,16,19,20)
InChIKeyREJJFSUSEYCNRK-UHFFFAOYSA-N
MW339.49 g/mol
LogP2.55
Rot. Bonds6

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

4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide (PubChem CID 47020602) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide
PubChem CID47020602
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Name4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide
SMILESCCc1nc(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cs1
InChIInChI=1S/C15H21N3O2S2/c1-4-15-17-13(10-21-15)9-18(3)11(2)12-5-7-14(8-6-12)22(16,19)20/h5-8,10-11H,4,9H2,1-3H3,(H2,16,19,20)
InChIKeyREJJFSUSEYCNRK-UHFFFAOYSA-N
XLogP2.55
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide (CID 47020602) is 4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide is CCc1nc(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cs1.
What is the InChIKey of 4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide?
The InChIKey is REJJFSUSEYCNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-4-15-17-13(10-21-15)9-18(3)11(2)12-5-7-14(8-6-12)22(16,19)20/h5-8,10-11H,4,9H2,1-3H3,(H2,16,19,20).
What are the key properties of 4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide?
4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide has a molecular weight of 339.49 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 47020602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).