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

C11H13N3O2S2 — CID 1094110

IUPACN-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nnc(CCc2ccccc2)s1
InChIInChI=1S/C11H13N3O2S2/c1-18(15,16)14-11-13-12-10(17-11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)
InChIKeyWBASOOORRVOVBP-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.69
Rot. Bonds5

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

N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide (PubChem CID 1094110) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
PubChem CID1094110
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC NameN-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nnc(CCc2ccccc2)s1
InChIInChI=1S/C11H13N3O2S2/c1-18(15,16)14-11-13-12-10(17-11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)
InChIKeyWBASOOORRVOVBP-UHFFFAOYSA-N
XLogP1.69
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide?
The IUPAC name of N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide (CID 1094110) is N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide?
The canonical SMILES for N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide is CS(=O)(=O)Nc1nnc(CCc2ccccc2)s1.
What is the InChIKey of N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide?
The InChIKey is WBASOOORRVOVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-18(15,16)14-11-13-12-10(17-11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14).
What are the key properties of N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide?
N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide has a molecular weight of 283.38 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide is sourced from PubChem (CID 1094110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).