N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide

C18H19N3O5S2 — CID 1214318

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1
InChIInChI=1S/C18H19N3O5S2/c1-24-13-5-7-14(8-6-13)28(22,23)21-18-20-19-17(27-18)11-12-4-9-15(25-2)16(10-12)26-3/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyJKUOIVPYYCOABN-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.96
Rot. Bonds8

About N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 1214318) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide
PubChem CID1214318
Molecular FormulaC18H19N3O5S2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1
InChIInChI=1S/C18H19N3O5S2/c1-24-13-5-7-14(8-6-13)28(22,23)21-18-20-19-17(27-18)11-12-4-9-15(25-2)16(10-12)26-3/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyJKUOIVPYYCOABN-UHFFFAOYSA-N
XLogP2.96
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 2177065
5-[2-(3,4-Dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 6486677
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
CID 644804
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonyl]acetamide
CID 3163433
5-(3,4-Diethoxybenzyl)-1,3,4-thiadiazol-2-amine
CID 729145
5-(3,4-Dimethoxybenzyl)-1,3,4-thiadiazol-2-amine
CID 740440
2-Benzenesulfonyl-N-[5-(3,4-dimethoxy-benzyl)-[1,3,4]thiadiazol-2-yl]-acetamide
CID 3160802
4-chloro-N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 1214320
4,5-dimethoxy-N,N-dimethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
CID 57391654
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide
CID 57395121
4,5-dimethoxy-N,N-dimethyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
CID 57396889
4,5-dimethoxy-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]benzenesulfonamide
CID 57396890

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide (CID 1214318) is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is JKUOIVPYYCOABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c1-24-13-5-7-14(8-6-13)28(22,23)21-18-20-19-17(27-18)11-12-4-9-15(25-2)16(10-12)26-3/h4-10H,11H2,1-3H3,(H,20,21).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide?
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 421.50 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 1214318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).