N-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide

C19H22N2O2S3 — CID 88741387

IUPACN-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide
SMILESCc1ccc(SN(C(C)(C)C)S(=O)(=O)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C19H22N2O2S3/c1-13-10-11-16(14(2)12-13)25-21(19(3,4)5)26(22,23)18-20-15-8-6-7-9-17(15)24-18/h6-12H,1-5H3
InChIKeyJYNITYOIGLJFMK-UHFFFAOYSA-N
MW406.60 g/mol
LogP5.41
Rot. Bonds4

About N-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide

N-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide (PubChem CID 88741387) has the molecular formula C19H22N2O2S3 and a molecular weight of 406.60 g/mol. Its IUPAC name is N-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide
PubChem CID88741387
Molecular FormulaC19H22N2O2S3
Molecular Weight406.60 g/mol
Exact Mass406.08
IUPAC NameN-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide
SMILESCc1ccc(SN(C(C)(C)C)S(=O)(=O)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C19H22N2O2S3/c1-13-10-11-16(14(2)12-13)25-21(19(3,4)5)26(22,23)18-20-15-8-6-7-9-17(15)24-18/h6-12H,1-5H3
InChIKeyJYNITYOIGLJFMK-UHFFFAOYSA-N
XLogP5.41
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide?
The IUPAC name of N-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide (CID 88741387) is N-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide?
The canonical SMILES for N-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide is Cc1ccc(SN(C(C)(C)C)S(=O)(=O)c2nc3ccccc3s2)c(C)c1.
What is the InChIKey of N-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide?
The InChIKey is JYNITYOIGLJFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S3/c1-13-10-11-16(14(2)12-13)25-21(19(3,4)5)26(22,23)18-20-15-8-6-7-9-17(15)24-18/h6-12H,1-5H3.
What are the key properties of N-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide?
N-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide has a molecular weight of 406.60 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(2,4-dimethylphenyl)sulfanyl-1,3-benzothiazole-2-sulfonamide is sourced from PubChem (CID 88741387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).