N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide

C21H24N4O6S2 — CID 135402618

IUPACN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H24N4O6S2/c26-21(16-6-8-17(9-7-16)33(29,30)25-12-14-31-15-13-25)23-11-3-10-22-20-18-4-1-2-5-19(18)32(27,28)24-20/h1-2,4-9H,3,10-15H2,(H,22,24)(H,23,26)
InChIKeyKCNBTELRONUJGO-UHFFFAOYSA-N
MW492.58 g/mol
LogP0.57
Rot. Bonds7

About N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide

N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 135402618) has the molecular formula C21H24N4O6S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID135402618
Molecular FormulaC21H24N4O6S2
Molecular Weight492.58 g/mol
Exact Mass492.11
IUPAC NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H24N4O6S2/c26-21(16-6-8-17(9-7-16)33(29,30)25-12-14-31-15-13-25)23-11-3-10-22-20-18-4-1-2-5-19(18)32(27,28)24-20/h1-2,4-9H,3,10-15H2,(H,22,24)(H,23,26)
InChIKeyKCNBTELRONUJGO-UHFFFAOYSA-N
XLogP0.57
TPSA134.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-{3-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]-2,2-dimethylpropyl}benzamide
CID 135483451
N-{3-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]propyl}-4-(1-piperidinylsulfonyl)benzamide
CID 135402578
N-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl]-2-methylbenzamide
CID 135470117
N-{3-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]propyl}-4-fluorobenzamide
CID 135402606
4-(dimethylsulfamoyl)-N-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethyl]benzamide
CID 135402623
4-(diethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl]benzamide
CID 135435620
4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2,2-dimethylpropyl]benzamide
CID 135439148
N-{2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]ethyl}benzamide
CID 135509065
N-{2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]ethyl}-4-(4-morpholinylsulfonyl)benzamide
CID 135483375
2-[(3-Morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2102041
3-{4-[4-(4-Morpholinylsulfonyl)benzoyl]-1-piperazinyl}-1,2-benzisothiazole 1,1-dioxide
CID 2196279
N-{2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]ethyl}-4-fluorobenzamide
CID 135490144

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide (CID 135402618) is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide is O=C(NCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is KCNBTELRONUJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S2/c26-21(16-6-8-17(9-7-16)33(29,30)25-12-14-31-15-13-25)23-11-3-10-22-20-18-4-1-2-5-19(18)32(27,28)24-20/h1-2,4-9H,3,10-15H2,(H,22,24)(H,23,26).
What are the key properties of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide?
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 492.58 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 135402618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).