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

C17H17N3O3S2 — CID 644804

IUPACN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(Cc2nnc(NS(=O)(=O)Cc3ccccc3)s2)cc1
InChIInChI=1S/C17H17N3O3S2/c1-23-15-9-7-13(8-10-15)11-16-18-19-17(24-16)20-25(21,22)12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,20)
InChIKeyVZDYCQYNASRRNX-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.08
Rot. Bonds7

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

N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide (PubChem CID 644804) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
PubChem CID644804
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(Cc2nnc(NS(=O)(=O)Cc3ccccc3)s2)cc1
InChIInChI=1S/C17H17N3O3S2/c1-23-15-9-7-13(8-10-15)11-16-18-19-17(24-16)20-25(21,22)12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,20)
InChIKeyVZDYCQYNASRRNX-UHFFFAOYSA-N
XLogP3.08
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide (CID 644804) is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide is COc1ccc(Cc2nnc(NS(=O)(=O)Cc3ccccc3)s2)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
The InChIKey is VZDYCQYNASRRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-23-15-9-7-13(8-10-15)11-16-18-19-17(24-16)20-25(21,22)12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,20).
What are the key properties of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide has a molecular weight of 375.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 644804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).