N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

C22H27ClFN3O4S2 — CID 16823074

IUPACN-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
SMILESCOc1ccc(C)c2sc(N(CCCN(C)C)C(=O)CS(=O)(=O)c3ccc(F)cc3)nc12.Cl
InChIInChI=1S/C22H26FN3O4S2.ClH/c1-15-6-11-18(30-4)20-21(15)31-22(24-20)26(13-5-12-25(2)3)19(27)14-32(28,29)17-9-7-16(23)8-10-17;/h6-11H,5,12-14H2,1-4H3;1H
InChIKeyAMFPIOFCNNCGAT-UHFFFAOYSA-N
MW516.06 g/mol
LogP3.93
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 16823074) has the molecular formula C22H27ClFN3O4S2 and a molecular weight of 516.06 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
PubChem CID16823074
Molecular FormulaC22H27ClFN3O4S2
Molecular Weight516.06 g/mol
Exact Mass515.11
IUPAC NameN-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
SMILESCOc1ccc(C)c2sc(N(CCCN(C)C)C(=O)CS(=O)(=O)c3ccc(F)cc3)nc12.Cl
InChIInChI=1S/C22H26FN3O4S2.ClH/c1-15-6-11-18(30-4)20-21(15)31-22(24-20)26(13-5-12-25(2)3)19(27)14-32(28,29)17-9-7-16(23)8-10-17;/h6-11H,5,12-14H2,1-4H3;1H
InChIKeyAMFPIOFCNNCGAT-UHFFFAOYSA-N
XLogP3.93
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.06
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 16823074) is N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)CS(=O)(=O)c3ccc(F)cc3)nc12.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
The InChIKey is AMFPIOFCNNCGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S2.ClH/c1-15-6-11-18(30-4)20-21(15)31-22(24-20)26(13-5-12-25(2)3)19(27)14-32(28,29)17-9-7-16(23)8-10-17;/h6-11H,5,12-14H2,1-4H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 516.06 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 16823074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).