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

C20H24N4O4S2 — CID 59362045

IUPAC4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCN(C)c2nc(Cc3cccc(OC)c3)ns2)cc1
InChIInChI=1S/C20H24N4O4S2/c1-24(12-11-21-30(25,26)18-9-7-16(27-2)8-10-18)20-22-19(23-29-20)14-15-5-4-6-17(13-15)28-3/h4-10,13,21H,11-12,14H2,1-3H3
InChIKeyYDBBOJWBPGLMOL-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.56
Rot. Bonds10

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

4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide (PubChem CID 59362045) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide
PubChem CID59362045
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Name4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCN(C)c2nc(Cc3cccc(OC)c3)ns2)cc1
InChIInChI=1S/C20H24N4O4S2/c1-24(12-11-21-30(25,26)18-9-7-16(27-2)8-10-18)20-22-19(23-29-20)14-15-5-4-6-17(13-15)28-3/h4-10,13,21H,11-12,14H2,1-3H3
InChIKeyYDBBOJWBPGLMOL-UHFFFAOYSA-N
XLogP2.56
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
4-methoxy-N-[2-[methyl-[3-[(2-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide
CID 67246501
4-methoxy-N-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]benzenesulfonamide
CID 59362047
N-[2-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 3975994
N'-(3-benzyl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine
CID 66879400
4-methoxy-N-methyl-N-[2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]benzenesulfonamide
CID 67245434
N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide
CID 66879324
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-piperidin-1-ylethanone
CID 4035762
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7296694
N-[2-[ethyl(methyl)amino]ethyl]-4-methoxybenzenesulfonamide
CID 11000205
N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3993422
N-ethyl-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65269206

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide (CID 59362045) is 4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCN(C)c2nc(Cc3cccc(OC)c3)ns2)cc1.
What is the InChIKey of 4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide?
The InChIKey is YDBBOJWBPGLMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-24(12-11-21-30(25,26)18-9-7-16(27-2)8-10-18)20-22-19(23-29-20)14-15-5-4-6-17(13-15)28-3/h4-10,13,21H,11-12,14H2,1-3H3.
What are the key properties of 4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide?
4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide has a molecular weight of 448.57 g/mol, XLogP of 2.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 59362045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).