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

C12H15N3O2S2 — CID 697504

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C12H15N3O2S2/c1-9(2)8-11-13-14-12(18-11)15-19(16,17)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)
InChIKeyLOYCEWYIPBGSKQ-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.54
Rot. Bonds5

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

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 697504) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID697504
Molecular FormulaC12H15N3O2S2
Molecular Weight297.40 g/mol
Exact Mass297.06
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C12H15N3O2S2/c1-9(2)8-11-13-14-12(18-11)15-19(16,17)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)
InChIKeyLOYCEWYIPBGSKQ-UHFFFAOYSA-N
XLogP2.54
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 697504) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is CC(C)Cc1nnc(NS(=O)(=O)c2ccccc2)s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is LOYCEWYIPBGSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-9(2)8-11-13-14-12(18-11)15-19(16,17)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 297.40 g/mol, XLogP of 2.54, 5 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]benzenesulfonamide is sourced from PubChem (CID 697504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).