4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

C23H18N4O5S2 — CID 2147586

IUPAC4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C23H18N4O5S2/c28-22(25-23-24-19-12-9-17(27(29)30)14-21(19)33-23)16-7-10-18(11-8-16)34(31,32)26-13-3-5-15-4-1-2-6-20(15)26/h1-2,4,6-12,14H,3,5,13H2,(H,24,25,28)
InChIKeyHEIOUEFSYSEKEK-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.60
Rot. Bonds5

About 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 2147586) has the molecular formula C23H18N4O5S2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID2147586
Molecular FormulaC23H18N4O5S2
Molecular Weight494.55 g/mol
Exact Mass494.07
IUPAC Name4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C23H18N4O5S2/c28-22(25-23-24-19-12-9-17(27(29)30)14-21(19)33-23)16-7-10-18(11-8-16)34(31,32)26-13-3-5-15-4-1-2-6-20(15)26/h1-2,4,6-12,14H,3,5,13H2,(H,24,25,28)
InChIKeyHEIOUEFSYSEKEK-UHFFFAOYSA-N
XLogP4.60
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide 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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 5253858
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 2361843
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 3590382
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3466044
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 3593593
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 4524435
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23906595
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide
CID 1362502
N-(4-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 41235488
4-[cyclopentyl(methyl)sulfamoyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 18584056
4-[(4-chlorophenyl)sulfonylamino]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 18575791
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 2147586) is 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is HEIOUEFSYSEKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S2/c28-22(25-23-24-19-12-9-17(27(29)30)14-21(19)33-23)16-7-10-18(11-8-16)34(31,32)26-13-3-5-15-4-1-2-6-20(15)26/h1-2,4,6-12,14H,3,5,13H2,(H,24,25,28).
What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 494.55 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 2147586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).