N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide

C19H20BrN3O3S2 — CID 46451612

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O3S2/c1-13(19-21-16-6-4-5-7-17(16)27-19)23(3)18(24)12-22(2)28(25,26)15-10-8-14(20)9-11-15/h4-11,13H,12H2,1-3H3
InChIKeyWHRQVWMVEXLVFA-UHFFFAOYSA-N
MW482.43 g/mol
LogP3.90
Rot. Bonds6

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide (PubChem CID 46451612) has the molecular formula C19H20BrN3O3S2 and a molecular weight of 482.43 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide
PubChem CID46451612
Molecular FormulaC19H20BrN3O3S2
Molecular Weight482.43 g/mol
Exact Mass481.01
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O3S2/c1-13(19-21-16-6-4-5-7-17(16)27-19)23(3)18(24)12-22(2)28(25,26)15-10-8-14(20)9-11-15/h4-11,13H,12H2,1-3H3
InChIKeyWHRQVWMVEXLVFA-UHFFFAOYSA-N
XLogP3.90
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide
CID 8801960
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 9468745
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(3-bromophenoxy)-N-methylacetamide
CID 9415698
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 8802002
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827
2-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 8910317
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
CID 120594823

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide (CID 46451612) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide is CC(c1nc2ccccc2s1)N(C)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide?
The InChIKey is WHRQVWMVEXLVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S2/c1-13(19-21-16-6-4-5-7-17(16)27-19)23(3)18(24)12-22(2)28(25,26)15-10-8-14(20)9-11-15/h4-11,13H,12H2,1-3H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide has a molecular weight of 482.43 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 46451612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).