N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide

C12H15N3O3S2 — CID 6461687

IUPACN-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide
SMILESCOc1ccc(CCc2nnc(NS(C)(=O)=O)s2)cc1
InChIInChI=1S/C12H15N3O3S2/c1-18-10-6-3-9(4-7-10)5-8-11-13-14-12(19-11)15-20(2,16)17/h3-4,6-7H,5,8H2,1-2H3,(H,14,15)
InChIKeyUFJDBFQAHCODIM-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.70
Rot. Bonds6

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

N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide (PubChem CID 6461687) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide
PubChem CID6461687
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC NameN-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide
SMILESCOc1ccc(CCc2nnc(NS(C)(=O)=O)s2)cc1
InChIInChI=1S/C12H15N3O3S2/c1-18-10-6-3-9(4-7-10)5-8-11-13-14-12(19-11)15-20(2,16)17/h3-4,6-7H,5,8H2,1-2H3,(H,14,15)
InChIKeyUFJDBFQAHCODIM-UHFFFAOYSA-N
XLogP1.70
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Methoxy-N-(5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 234310
5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 692882
N-(5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 2177065
5-[(4-Methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 800231
5-[2-(3,4-Dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 6486677
methyl [(2Z)-5-(4-methoxybenzyl)-1,3,4-thiadiazol-2(3H)-ylidene]carbamate
CID 666511
5-[(4-Methylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 747905
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
CID 644804
4-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 1094170
N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
CID 2928745
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamide
CID 25154732
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzenesulfonamide
CID 750631

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide?
The IUPAC name of N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide (CID 6461687) is N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide?
The canonical SMILES for N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide is COc1ccc(CCc2nnc(NS(C)(=O)=O)s2)cc1.
What is the InChIKey of N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide?
The InChIKey is UFJDBFQAHCODIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-18-10-6-3-9(4-7-10)5-8-11-13-14-12(19-11)15-20(2,16)17/h3-4,6-7H,5,8H2,1-2H3,(H,14,15).
What are the key properties of N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide?
N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide has a molecular weight of 313.40 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide is sourced from PubChem (CID 6461687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).