4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide

C21H26N4O3S2 — CID 67245434

IUPAC4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCN(C)c2nc(Cc3ccc(C)cc3)ns2)cc1
InChIInChI=1S/C21H26N4O3S2/c1-16-5-7-17(8-6-16)15-20-22-21(29-23-20)24(2)13-14-25(3)30(26,27)19-11-9-18(28-4)10-12-19/h5-12H,13-15H2,1-4H3
InChIKeyFTDRYHAVWGLQMJ-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.20
Rot. Bonds9

About 4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide

4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide (PubChem CID 67245434) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide
PubChem CID67245434
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCN(C)c2nc(Cc3ccc(C)cc3)ns2)cc1
InChIInChI=1S/C21H26N4O3S2/c1-16-5-7-17(8-6-16)15-20-22-21(29-23-20)24(2)13-14-25(3)30(26,27)19-11-9-18(28-4)10-12-19/h5-12H,13-15H2,1-4H3
InChIKeyFTDRYHAVWGLQMJ-UHFFFAOYSA-N
XLogP3.20
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 110288005
4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide
CID 59362045
4-methoxy-N-[2-[methyl-[3-[(2-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide
CID 67246501
N-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide
CID 66878099
4-methoxybenzenesulfonyl chloride;4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide;N'-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N'-methylethane-1,2-diamine
CID 161064874
N-[2-(4-methoxyphenyl)ethyl]-N,3-dimethyl-1,2,4-thiadiazol-5-amine
CID 163348228
4-methoxy-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 129485750
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
N'-(3-benzyl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine
CID 66879400
N-(4-methoxyphenyl)-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100790286
1-(4-methoxyphenyl)sulfonyl-1-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
CID 66878749
N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N'-methylethane-1,2-diamine
CID 66878742

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide (CID 67245434) is 4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CCN(C)c2nc(Cc3ccc(C)cc3)ns2)cc1.
What is the InChIKey of 4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is FTDRYHAVWGLQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-16-5-7-17(8-6-16)15-20-22-21(29-23-20)24(2)13-14-25(3)30(26,27)19-11-9-18(28-4)10-12-19/h5-12H,13-15H2,1-4H3.
What are the key properties of 4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide?
4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 446.60 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 67245434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).