N-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine

C19H22N2O4S3 — CID 133324024

IUPACN-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine
SMILESCC(C)(C)c1nc2ccc(Nc3ccc(S(C)(=O)=O)cc3S(C)(=O)=O)cc2s1
InChIInChI=1S/C19H22N2O4S3/c1-19(2,3)18-21-14-8-6-12(10-16(14)26-18)20-15-9-7-13(27(4,22)23)11-17(15)28(5,24)25/h6-11,20H,1-5H3
InChIKeyNPLCJZAZKXCBBE-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.14
Rot. Bonds4

About N-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine

N-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine (PubChem CID 133324024) has the molecular formula C19H22N2O4S3 and a molecular weight of 438.60 g/mol. Its IUPAC name is N-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine
PubChem CID133324024
Molecular FormulaC19H22N2O4S3
Molecular Weight438.60 g/mol
Exact Mass438.07
IUPAC NameN-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine
SMILESCC(C)(C)c1nc2ccc(Nc3ccc(S(C)(=O)=O)cc3S(C)(=O)=O)cc2s1
InChIInChI=1S/C19H22N2O4S3/c1-19(2,3)18-21-14-8-6-12(10-16(14)26-18)20-15-9-7-13(27(4,22)23)11-17(15)28(5,24)25/h6-11,20H,1-5H3
InChIKeyNPLCJZAZKXCBBE-UHFFFAOYSA-N
XLogP4.14
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylsulfonyl-2-nitrophenyl)-2-pyrrolidin-1-yl-1,3-benzothiazol-6-amine
CID 24606889
N-(4-aminobutyl)-2-tert-butyl-1,3-benzothiazole-6-sulfonamide;hydrochloride
CID 120583757
N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline
CID 51291343
(2S)-2-amino-N-(2-tert-butyl-1,3-benzothiazol-6-yl)propanamide
CID 119317979
2-amino-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide;hydrochloride
CID 119317982
5-[(2-tert-butyl-1,3-benzothiazol-6-yl)amino]pyrazine-2-carbonitrile
CID 133484499
N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide
CID 46534623
1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 78954539
2-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide;hydrochloride
CID 120717580
6-methylsulfonyl-1,3-benzothiazol-2-amine;hydrochloride
CID 53433226
2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide
CID 119773991
N-(2-tert-butyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 119317985

Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine?
The IUPAC name of N-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine (CID 133324024) is N-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine is CC(C)(C)c1nc2ccc(Nc3ccc(S(C)(=O)=O)cc3S(C)(=O)=O)cc2s1.
What is the InChIKey of N-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine?
The InChIKey is NPLCJZAZKXCBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S3/c1-19(2,3)18-21-14-8-6-12(10-16(14)26-18)20-15-9-7-13(27(4,22)23)11-17(15)28(5,24)25/h6-11,20H,1-5H3.
What are the key properties of N-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine?
N-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine has a molecular weight of 438.60 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-bis(methylsulfonyl)phenyl]-2-tert-butyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 133324024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).