3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C17H17N3O5S2 — CID 100759457

IUPAC3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(OC)c3)s2)cc1
InChIInChI=1S/C17H17N3O5S2/c1-23-12-6-4-11(5-7-12)16-18-19-17(26-16)20-27(21,22)13-8-9-14(24-2)15(10-13)25-3/h4-10H,1-3H3,(H,19,20)
InChIKeyHCJFHRBGPKITQY-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.03
Rot. Bonds7

About 3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 100759457) has the molecular formula C17H17N3O5S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID100759457
Molecular FormulaC17H17N3O5S2
Molecular Weight407.47 g/mol
Exact Mass407.06
IUPAC Name3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(OC)c3)s2)cc1
InChIInChI=1S/C17H17N3O5S2/c1-23-12-6-4-11(5-7-12)16-18-19-17(26-16)20-27(21,22)13-8-9-14(24-2)15(10-13)25-3/h4-10H,1-3H3,(H,19,20)
InChIKeyHCJFHRBGPKITQY-UHFFFAOYSA-N
XLogP3.03
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 1451440
4-methoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 35523784
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100610718
4-methoxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 100759072
4-ethoxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100727124
4-methoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 750627
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide
CID 43812672
3,4-dimethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 2821932
5-fluoro-2-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 100771142
N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 108784171
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide
CID 46392597
3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide
CID 106089691

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 100759457) is 3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(OC)c3)s2)cc1.
What is the InChIKey of 3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is HCJFHRBGPKITQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S2/c1-23-12-6-4-11(5-7-12)16-18-19-17(26-16)20-27(21,22)13-8-9-14(24-2)15(10-13)25-3/h4-10H,1-3H3,(H,19,20).
What are the key properties of 3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 407.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 100759457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).