2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C23H20BrN3O3S2 — CID 1280179

IUPAC2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CN(c4cccc(Br)c4)S(C)(=O)=O)cc3)sc2c1
InChIInChI=1S/C23H20BrN3O3S2/c1-15-6-11-20-21(12-15)31-23(26-20)16-7-9-18(10-8-16)25-22(28)14-27(32(2,29)30)19-5-3-4-17(24)13-19/h3-13H,14H2,1-2H3,(H,25,28)
InChIKeyISRREVOAPKPOAN-UHFFFAOYSA-N
MW530.47 g/mol
LogP5.44
Rot. Bonds6

About 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 1280179) has the molecular formula C23H20BrN3O3S2 and a molecular weight of 530.47 g/mol. Its IUPAC name is 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
PubChem CID1280179
Molecular FormulaC23H20BrN3O3S2
Molecular Weight530.47 g/mol
Exact Mass529.01
IUPAC Name2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CN(c4cccc(Br)c4)S(C)(=O)=O)cc3)sc2c1
InChIInChI=1S/C23H20BrN3O3S2/c1-15-6-11-20-21(12-15)31-23(26-20)16-7-9-18(10-8-16)25-22(28)14-27(32(2,29)30)19-5-3-4-17(24)13-19/h3-13H,14H2,1-2H3,(H,25,28)
InChIKeyISRREVOAPKPOAN-UHFFFAOYSA-N
XLogP5.44
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dichloro-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 51342824
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 51342590
2-(3-bromo-N-methylsulfonylanilino)-N-(4-bromophenyl)acetamide
CID 30168807
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide
CID 110620089
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 51344663
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344993
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586875
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide
CID 22304901
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 51344592
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279287

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 1280179) is 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is Cc1ccc2nc(-c3ccc(NC(=O)CN(c4cccc(Br)c4)S(C)(=O)=O)cc3)sc2c1.
What is the InChIKey of 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
The InChIKey is ISRREVOAPKPOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3S2/c1-15-6-11-20-21(12-15)31-23(26-20)16-7-9-18(10-8-16)25-22(28)14-27(32(2,29)30)19-5-3-4-17(24)13-19/h3-13H,14H2,1-2H3,(H,25,28).
What are the key properties of 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?
2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 530.47 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 1280179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).