N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C19H18Cl3N3O4S — CID 4635045

IUPACN-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1ccc(CNC(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H18Cl3N3O4S/c1-12-6-8-13(9-7-12)10-23-18(19(20,21)22)24-16(26)11-25-17(27)14-4-2-3-5-15(14)30(25,28)29/h2-9,18,23H,10-11H2,1H3,(H,24,26)
InChIKeyUNJSRKLDBLTKOV-UHFFFAOYSA-N
MW490.80 g/mol
LogP2.74
Rot. Bonds6

About N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 4635045) has the molecular formula C19H18Cl3N3O4S and a molecular weight of 490.80 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID4635045
Molecular FormulaC19H18Cl3N3O4S
Molecular Weight490.80 g/mol
Exact Mass489.01
IUPAC NameN-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1ccc(CNC(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H18Cl3N3O4S/c1-12-6-8-13(9-7-12)10-23-18(19(20,21)22)24-16(26)11-25-17(27)14-4-2-3-5-15(14)30(25,28)29/h2-9,18,23H,10-11H2,1H3,(H,24,26)
InChIKeyUNJSRKLDBLTKOV-UHFFFAOYSA-N
XLogP2.74
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.80
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 1192101
N-[(1R)-2,2,2-trichloro-1-(4-fluoroanilino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 1192094
N-[(1R)-1-(3-acetylanilino)-2,2,2-trichloroethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 1192099
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 94020028
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 40701171
N-[(2R)-4-phenylbutan-2-yl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2364920
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid
CID 4905307
N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290775
N-methyl-N-[(4-methylphenyl)methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7382240
N-(2,3-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 959550
methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate
CID 9290754

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 4635045) is N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is Cc1ccc(CNC(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is UNJSRKLDBLTKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3O4S/c1-12-6-8-13(9-7-12)10-23-18(19(20,21)22)24-16(26)11-25-17(27)14-4-2-3-5-15(14)30(25,28)29/h2-9,18,23H,10-11H2,1H3,(H,24,26).
What are the key properties of N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 490.80 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 4635045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).