4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

C19H18N4O7S2 — CID 2344495

IUPAC4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H18N4O7S2/c1-29-15-5-2-12(10-17(15)32(27,28)22-6-8-30-9-7-22)18(24)21-19-20-14-4-3-13(23(25)26)11-16(14)31-19/h2-5,10-11H,6-9H2,1H3,(H,20,21,24)
InChIKeyOBGVHBVXSJNCQF-UHFFFAOYSA-N
MW478.51 g/mol
LogP2.49
Rot. Bonds6

About 4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 2344495) has the molecular formula C19H18N4O7S2 and a molecular weight of 478.51 g/mol. Its IUPAC name is 4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID2344495
Molecular FormulaC19H18N4O7S2
Molecular Weight478.51 g/mol
Exact Mass478.06
IUPAC Name4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H18N4O7S2/c1-29-15-5-2-12(10-17(15)32(27,28)22-6-8-30-9-7-22)18(24)21-19-20-14-4-3-13(23(25)26)11-16(14)31-19/h2-5,10-11H,6-9H2,1H3,(H,20,21,24)
InChIKeyOBGVHBVXSJNCQF-UHFFFAOYSA-N
XLogP2.49
TPSA140.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 4107859
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 30838242
4-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 30838001
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2634004
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2553186
4-methoxy-3-morpholin-4-ylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 1107091
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 3409715
(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 1379134
4-chloro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-nitrobenzamide
CID 26174414
N-(3-chloro-4-methoxyphenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
CID 18892295
5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide
CID 27378245
N-(3-cyano-5-ethylthiophen-2-yl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
CID 55906470

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 2344495) is 4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is COc1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is OBGVHBVXSJNCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O7S2/c1-29-15-5-2-12(10-17(15)32(27,28)22-6-8-30-9-7-22)18(24)21-19-20-14-4-3-13(23(25)26)11-16(14)31-19/h2-5,10-11H,6-9H2,1H3,(H,20,21,24).
What are the key properties of 4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 478.51 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 2344495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).