N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide

C19H20ClN3O3S — CID 46591327

IUPACN-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H20ClN3O3S/c1-13(14-7-6-8-15(20)11-14)23(3)18(24)12-22(2)19-16-9-4-5-10-17(16)27(25,26)21-19/h4-11,13H,12H2,1-3H3
InChIKeyUAQQXQWWLUJBQQ-UHFFFAOYSA-N
MW405.91 g/mol
LogP2.94
Rot. Bonds4

About N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide

N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide (PubChem CID 46591327) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide
PubChem CID46591327
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H20ClN3O3S/c1-13(14-7-6-8-15(20)11-14)23(3)18(24)12-22(2)19-16-9-4-5-10-17(16)27(25,26)21-19/h4-11,13H,12H2,1-3H3
InChIKeyUAQQXQWWLUJBQQ-UHFFFAOYSA-N
XLogP2.94
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide (CID 46591327) is N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide is CC(c1cccc(Cl)c1)N(C)C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide?
The InChIKey is UAQQXQWWLUJBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-13(14-7-6-8-15(20)11-14)23(3)18(24)12-22(2)19-16-9-4-5-10-17(16)27(25,26)21-19/h4-11,13H,12H2,1-3H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide?
N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide has a molecular weight of 405.91 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide is sourced from PubChem (CID 46591327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).