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

C16H13Cl2N3O3S2 — CID 68654278

IUPAC3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccccc1Cc1nnc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C16H13Cl2N3O3S2/c1-24-14-5-3-2-4-10(14)8-15-19-20-16(25-15)21-26(22,23)11-6-7-12(17)13(18)9-11/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyZRTPVKMSIHXXIA-UHFFFAOYSA-N
MW430.34 g/mol
LogP4.25
Rot. Bonds6

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

3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 68654278) has the molecular formula C16H13Cl2N3O3S2 and a molecular weight of 430.34 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID68654278
Molecular FormulaC16H13Cl2N3O3S2
Molecular Weight430.34 g/mol
Exact Mass428.98
IUPAC Name3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCOc1ccccc1Cc1nnc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C16H13Cl2N3O3S2/c1-24-14-5-3-2-4-10(14)8-15-19-20-16(25-15)21-26(22,23)11-6-7-12(17)13(18)9-11/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyZRTPVKMSIHXXIA-UHFFFAOYSA-N
XLogP4.25
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 46701648
3,4-dichloro-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 26948553
3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide
CID 106089691
2,6-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17320202
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106089720
3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide
CID 106000069
3-fluoro-4-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 19109341
2-(3,4-dimethoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17320259
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 103740801
3-chloro-4-methoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 163351568
4-fluoro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17319861
3,4-dichloro-N-[2-(methylaminomethyl)phenyl]benzenesulfonamide
CID 43606048

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 68654278) is 3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide is COc1ccccc1Cc1nnc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of 3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is ZRTPVKMSIHXXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O3S2/c1-24-14-5-3-2-4-10(14)8-15-19-20-16(25-15)21-26(22,23)11-6-7-12(17)13(18)9-11/h2-7,9H,8H2,1H3,(H,20,21).
What are the key properties of 3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 430.34 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 68654278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).