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

C12H14ClN3O2S2 — CID 697506

IUPAC4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H14ClN3O2S2/c1-8(2)7-11-14-15-12(19-11)16-20(17,18)10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyOPTOQRJCGHEWBK-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.19
Rot. Bonds5

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

4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 697506) has the molecular formula C12H14ClN3O2S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID697506
Molecular FormulaC12H14ClN3O2S2
Molecular Weight331.85 g/mol
Exact Mass331.02
IUPAC Name4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H14ClN3O2S2/c1-8(2)7-11-14-15-12(19-11)16-20(17,18)10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyOPTOQRJCGHEWBK-UHFFFAOYSA-N
XLogP3.19
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 697506) is 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is CC(C)Cc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is OPTOQRJCGHEWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S2/c1-8(2)7-11-14-15-12(19-11)16-20(17,18)10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16).
What are the key properties of 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 331.85 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 697506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).