N-(3-(dimethylamino)propyl)-2-((4-fluorophenyl)sulfonyl)-N-(4-methoxy-7-methylbenzo[d]thiazol-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
SMILESCC1=C2C(=C(C=C1)OC)N=C(S2)N(CCCN(C)C)C(=O)CS(=O)(=O)C3=CC=C(C=C3)F.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
MW516.10 g/mol
LogP—
Rot. Bonds9

About N-(3-(dimethylamino)propyl)-2-((4-fluorophenyl)sulfonyl)-N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)acetamide hydrochloride

N-(3-(dimethylamino)propyl)-2-((4-fluorophenyl)sulfonyl)-N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)acetamide hydrochloride (PubChem CID 16823074) has the molecular formula C22H27ClFN3O4S2 and a molecular weight of 516.10 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-methylbenzo[d]thiazol-2-yl)acetamide hydrochloride
PubChem CID16823074
Molecular FormulaC22H27ClFN3O4S2
Molecular Weight516.10 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
SMILESCC1=C2C(=C(C=C1)OC)N=C(S2)N(CCCN(C)C)C(=O)CS(=O)(=O)C3=CC=C(C=C3)F.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
XLogP—
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity725

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-(dimethylamino)propyl)-2-((4-fluorophenyl)sulfonyl)-N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)acetamide hydrochloride?
The IUPAC name of N-(3-(dimethylamino)propyl)-2-((4-fluorophenyl)sulfonyl)-N-(4-methoxy-7-methylbenzo[d]thiazol-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-methylbenzo[d]thiazol-2-yl)acetamide hydrochloride?
The canonical SMILES for N-(3-(dimethylamino)propyl)-2-((4-fluorophenyl)sulfonyl)-N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)acetamide hydrochloride is CC1=C2C(=C(C=C1)OC)N=C(S2)N(CCCN(C)C)C(=O)CS(=O)(=O)C3=CC=C(C=C3)F.Cl.
What is the InChIKey of N-(3-(dimethylamino)propyl)-2-((4-fluorophenyl)sulfonyl)-N-(4-methoxy-7-methylbenzo[d]thiazol-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-methylbenzo[d]thiazol-2-yl)acetamide hydrochloride?
N-(3-(dimethylamino)propyl)-2-((4-fluorophenyl)sulfonyl)-N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)acetamide hydrochloride has a molecular weight of 516.10 g/mol, XLogP of not available, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-(dimethylamino)propyl)-2-((4-fluorophenyl)sulfonyl)-N-(4-methoxy-7-methylbenzo[d]thiazol-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).