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

C13H17N3O2S2 — CID 795491

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C13H17N3O2S2/c1-10(2)8-12-14-15-13(19-12)16-20(17,18)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,16)
InChIKeyZMZGBETXVNWFHN-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.68
Rot. Bonds6

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

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide (PubChem CID 795491) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
PubChem CID795491
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C13H17N3O2S2/c1-10(2)8-12-14-15-13(19-12)16-20(17,18)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,16)
InChIKeyZMZGBETXVNWFHN-UHFFFAOYSA-N
XLogP2.68
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide
CID 777661
N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 805923
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide
CID 846181
4-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 2059558
p-Toluenesulfonamide, N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-
CID 97034
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
CID 769155
N-(5-Propyl-[1,3,4]thiadiazol-2-yl)-benzenesulfonamide
CID 805926
N-(5-Phenethyl-[1,3,4]thiadiazol-2-yl)-methanesulfonamide
CID 1094110
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide
CID 829673
5-[2-(3,4-Dimethyl-benzenesulfonyl)-ethyl]-[1,3,4]thiadiazol-2-ylamine
CID 742485
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
CID 769167
N-(5-Isobutyl-[1,3,4]thiadiazol-2-yl)-2,4,6-trimethyl-benzenesulfonamide
CID 769413

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide (CID 795491) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide is CC(C)Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
The InChIKey is ZMZGBETXVNWFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-10(2)8-12-14-15-13(19-12)16-20(17,18)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,16).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide has a molecular weight of 311.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 795491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).