4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide

C12H10Cl4N2O2S2 — CID 11475640

IUPAC4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc(Cl)cc2)sc1CC(Cl)(Cl)Cl
InChIInChI=1S/C12H10Cl4N2O2S2/c1-7-10(6-12(14,15)16)21-11(17-7)18-22(19,20)9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,17,18)
InChIKeyKBQQNRQRLQSXMB-UHFFFAOYSA-N
MW420.17 g/mol
LogP4.82
Rot. Bonds4

About 4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide

4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 11475640) has the molecular formula C12H10Cl4N2O2S2 and a molecular weight of 420.17 g/mol. Its IUPAC name is 4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID11475640
Molecular FormulaC12H10Cl4N2O2S2
Molecular Weight420.17 g/mol
Exact Mass417.89
IUPAC Name4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc(Cl)cc2)sc1CC(Cl)(Cl)Cl
InChIInChI=1S/C12H10Cl4N2O2S2/c1-7-10(6-12(14,15)16)21-11(17-7)18-22(19,20)9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,17,18)
InChIKeyKBQQNRQRLQSXMB-UHFFFAOYSA-N
XLogP4.82
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.17
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 11475640) is 4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide is Cc1nc(NS(=O)(=O)c2ccc(Cl)cc2)sc1CC(Cl)(Cl)Cl.
What is the InChIKey of 4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is KBQQNRQRLQSXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl4N2O2S2/c1-7-10(6-12(14,15)16)21-11(17-7)18-22(19,20)9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide?
4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 420.17 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-methyl-5-(2,2,2-trichloroethyl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 11475640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).