N-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide

C26H27N3O3S2 — CID 89423683

IUPACN-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccc(C)c(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3)cc2s1
InChIInChI=1S/C26H27N3O3S2/c1-16-6-7-18(19-8-13-22-24(15-19)33-25(28-22)27-17(2)30)14-23(16)29-34(31,32)21-11-9-20(10-12-21)26(3,4)5/h6-15,29H,1-5H3,(H,27,28,30)
InChIKeyWHCCBGXAUXLBOJ-UHFFFAOYSA-N
MW493.65 g/mol
LogP6.33
Rot. Bonds5

About N-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 89423683) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID89423683
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC NameN-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccc(C)c(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3)cc2s1
InChIInChI=1S/C26H27N3O3S2/c1-16-6-7-18(19-8-13-22-24(15-19)33-25(28-22)27-17(2)30)14-23(16)29-34(31,32)21-11-9-20(10-12-21)26(3,4)5/h6-15,29H,1-5H3,(H,27,28,30)
InChIKeyWHCCBGXAUXLBOJ-UHFFFAOYSA-N
XLogP6.33
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[[4-(trifluoromethyl)phenyl]sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 141164540
N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51354315
N-[6-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 44623339
4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 4303636
N-[2-[(2-acetamido-1,3-benzothiazol-6-yl)sulfamoyl]-4-methylphenyl]acetamide
CID 46325493
1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382482
N-[6-(3-chloro-4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 132578588
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]acetamide
CID 2138899
N-[6-[(2,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46325788
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 3310020
N-[6-[(3-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46325489
N-[6-[3-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-1,3-benzothiazol-2-yl]acetamide
CID 87563994

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide (CID 89423683) is N-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccc(C)c(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3)cc2s1.
What is the InChIKey of N-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is WHCCBGXAUXLBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-16-6-7-18(19-8-13-22-24(15-19)33-25(28-22)27-17(2)30)14-23(16)29-34(31,32)21-11-9-20(10-12-21)26(3,4)5/h6-15,29H,1-5H3,(H,27,28,30).
What are the key properties of N-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 493.65 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 89423683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).