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

C23H18N4O5S2 — CID 5253858

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H18N4O5S2/c28-22(25-23-24-20-10-7-18(27(29)30)13-21(20)33-23)16-5-8-19(9-6-16)34(31,32)26-12-11-15-3-1-2-4-17(15)14-26/h1-10,13H,11-12,14H2,(H,24,25,28)
InChIKeyKMOYIMGCDRNFLR-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.20
Rot. Bonds5

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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 5253858) has the molecular formula C23H18N4O5S2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID5253858
Molecular FormulaC23H18N4O5S2
Molecular Weight494.55 g/mol
Exact Mass494.07
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H18N4O5S2/c28-22(25-23-24-20-10-7-18(27(29)30)13-21(20)33-23)16-5-8-19(9-6-16)34(31,32)26-12-11-15-3-1-2-4-17(15)14-26/h1-10,13H,11-12,14H2,(H,24,25,28)
InChIKeyKMOYIMGCDRNFLR-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
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'}

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Related Compounds

4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2147586
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981775
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 5176879
4-[cyclopentyl(methyl)sulfamoyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 18584056
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 3277100
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 4107859
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 3590382
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 146421246
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 4067307

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 5253858) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is KMOYIMGCDRNFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S2/c28-22(25-23-24-20-10-7-18(27(29)30)13-21(20)33-23)16-5-8-19(9-6-16)34(31,32)26-12-11-15-3-1-2-4-17(15)14-26/h1-10,13H,11-12,14H2,(H,24,25,28).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 494.55 g/mol, XLogP of 4.20, 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-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 5253858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).