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

C40H49ClN8O8S4 — CID 161064874

About 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

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 (PubChem CID 161064874) has the molecular formula C40H49ClN8O8S4 and a molecular weight of 933.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161064874
• Molecular Formula: C40H49ClN8O8S4
• Molecular Weight: 933.60 g/mol
• Exact Mass: 932.22
• IUPAC Name: 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
• SMILES: COc1ccc(S(=O)(=O)Cl)cc1.COc1ccc(S(=O)(=O)NCCN(C)c2nc(Cc3cccc(OC)c3)ns2)cc1.COc1cccc(Cc2nsc(N(C)CCN)n2)c1
• InChI: InChI=1S/C20H24N4O4S2.C13H18N4OS.C7H7ClO3S/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;1-17(7-6-14)13-15-12(16-19-13)9-10-4-3-5-11(8-10)18-2;1-11-6-2-4-7(5-3-6)12(8,9)10/h4-10,13,21H,11-12,14H2,1-3H3;3-5,8H,6-7,9,14H2,1-2H3;2-5H,1H3
• InChIKey: UDWREMTUSRDECQ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 201.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(S(=O)(=O)Cl)cc1.COc1ccc(S(=O)(=O)NCCN(C)c2nc(Cc3cccc(OC)c3)ns2)cc1.COc1cccc(Cc2nsc(N(C)CCN)n2)c1.

What is the InChIKey of 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?

The InChIKey is UDWREMTUSRDECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2.C13H18N4OS.C7H7ClO3S/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;1-17(7-6-14)13-15-12(16-19-13)9-10-4-3-5-11(8-10)18-2;1-11-6-2-4-7(5-3-6)12(8,9)10/h4-10,13,21H,11-12,14H2,1-3H3;3-5,8H,6-7,9,14H2,1-2H3;2-5H,1H3.

What are the key properties of 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?

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 has a molecular weight of 933.60 g/mol, XLogP of 5.72, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161064874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).