N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide

C18H16N4O6S2 — CID 4107859

IUPACN-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O6S2/c23-17(12-2-1-3-13(10-12)22(24)25)20-18-19-15-5-4-14(11-16(15)29-18)30(26,27)21-6-8-28-9-7-21/h1-5,10-11H,6-9H2,(H,19,20,23)
InChIKeyRXYSOEGRGJKDDG-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.48
Rot. Bonds5

About N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide

N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide (PubChem CID 4107859) has the molecular formula C18H16N4O6S2 and a molecular weight of 448.48 g/mol. Its IUPAC name is N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
PubChem CID4107859
Molecular FormulaC18H16N4O6S2
Molecular Weight448.48 g/mol
Exact Mass448.05
IUPAC NameN-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O6S2/c23-17(12-2-1-3-13(10-12)22(24)25)20-18-19-15-5-4-14(11-16(15)29-18)30(26,27)21-6-8-28-9-7-21/h1-5,10-11H,6-9H2,(H,19,20,23)
InChIKeyRXYSOEGRGJKDDG-UHFFFAOYSA-N
XLogP2.48
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2344495
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
CID 4075249
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2332761
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 4219162
3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2553186
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 4172951
2-ethyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 4057276
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 5253858
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2382444
2-fluoro-5-morpholin-4-ylsulfonyl-N'-(3-nitrobenzoyl)benzohydrazide
CID 24640858
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 146421246

Frequently Asked Questions

What is the IUPAC name of N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide (CID 4107859) is N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide is O=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The InChIKey is RXYSOEGRGJKDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6S2/c23-17(12-2-1-3-13(10-12)22(24)25)20-18-19-15-5-4-14(11-16(15)29-18)30(26,27)21-6-8-28-9-7-21/h1-5,10-11H,6-9H2,(H,19,20,23).
What are the key properties of N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide has a molecular weight of 448.48 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 4107859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).