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

C14H19N3O2S2 — CID 769167

IUPACN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
SMILESCC(C)(C)Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C14H19N3O2S2/c1-14(2,3)9-12-15-16-13(20-12)17-21(18,19)10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,16,17)
InChIKeyVWXCQVPVSJAFRD-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.07
Rot. Bonds5

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

N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide (PubChem CID 769167) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
PubChem CID769167
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
SMILESCC(C)(C)Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C14H19N3O2S2/c1-14(2,3)9-12-15-16-13(20-12)17-21(18,19)10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,16,17)
InChIKeyVWXCQVPVSJAFRD-UHFFFAOYSA-N
XLogP3.07
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide (CID 769167) is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide is CC(C)(C)Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1.
What is the InChIKey of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
The InChIKey is VWXCQVPVSJAFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-14(2,3)9-12-15-16-13(20-12)17-21(18,19)10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,16,17).
What are the key properties of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide has a molecular weight of 325.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 769167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).