N-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide

C18H17N3O4S2 — CID 2439341

IUPACN-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2ncsc2c1
InChIInChI=1S/C18H17N3O4S2/c22-18(13-1-6-16-17(11-13)26-12-19-16)20-14-2-4-15(5-3-14)27(23,24)21-7-9-25-10-8-21/h1-6,11-12H,7-10H2,(H,20,22)
InChIKeyLDANMSSWNSOSGL-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.57
Rot. Bonds4

About N-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide

N-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 2439341) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID2439341
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC NameN-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2ncsc2c1
InChIInChI=1S/C18H17N3O4S2/c22-18(13-1-6-16-17(11-13)26-12-19-16)20-14-2-4-15(5-3-14)27(23,24)21-7-9-25-10-8-21/h1-6,11-12H,7-10H2,(H,20,22)
InChIKeyLDANMSSWNSOSGL-UHFFFAOYSA-N
XLogP2.57
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-((4-Aminobenzoyl)amino)-5-(6-methyl-2-benzothiazolyl)benzenesulfonic acid
CID 231116
N-(3-fluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 712469
N-(2,4-difluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 2092996
N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-carboxamide
CID 2096442
N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 2738140
N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 4853292
N-[[4-(1-Piperidinylsulfonyl)phenyl]methyl]-6-benzothiazolecarboxamide
CID 56943317
2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 89967420
4-[2-[1-(cyclopropylmethylsulfonyl)-2-oxo-2-(2-sulfamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 89962370
N-(2-methoxyethyl)-N-methyl-4-[2-[2-oxo-2-(2-sulfamoylethylamino)-1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3-benzothiazol-6-yl]benzamide
CID 89967552
4-[2-[1-(cyclopropylmethylsulfonyl)-2-oxo-2-(2-sulfamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]-N-(2-methoxyethyl)benzamide
CID 89969675
[4-(4-Benzothiazol-2-yl-piperidine-1-sulfonyl)-phenyl]-morpholin-4-yl-methanone
CID 652191

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide (CID 2439341) is N-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2ncsc2c1.
What is the InChIKey of N-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is LDANMSSWNSOSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c22-18(13-1-6-16-17(11-13)26-12-19-16)20-14-2-4-15(5-3-14)27(23,24)21-7-9-25-10-8-21/h1-6,11-12H,7-10H2,(H,20,22).
What are the key properties of N-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide?
N-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 2439341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).