3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide

C24H23N5O7S2 — CID 136772625

IUPAC3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H](C)/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C24H23N5O7S2/c1-15(25-22-18-10-3-6-13-21(18)38(34,35)29-22)23(30)26-27-24(31)16-8-7-9-17(14-16)37(32,33)28-19-11-4-5-12-20(19)36-2/h3-15,28H,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t15-/m1/s1
InChIKeyDBJCRNZBKQMEGV-OAHLLOKOSA-N
MW557.61 g/mol
LogP1.38
Rot. Bonds7

About 3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide

3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 136772625) has the molecular formula C24H23N5O7S2 and a molecular weight of 557.61 g/mol. Its IUPAC name is 3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID136772625
Molecular FormulaC24H23N5O7S2
Molecular Weight557.61 g/mol
Exact Mass557.10
IUPAC Name3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H](C)/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C24H23N5O7S2/c1-15(25-22-18-10-3-6-13-21(18)38(34,35)29-22)23(30)26-27-24(31)16-8-7-9-17(14-16)37(32,33)28-19-11-4-5-12-20(19)36-2/h3-15,28H,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t15-/m1/s1
InChIKeyDBJCRNZBKQMEGV-OAHLLOKOSA-N
XLogP1.38
TPSA172.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide with MolForge

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Related Compounds

N-(2-methoxyphenyl)-3-[(2-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 24622460
[(2S)-1-[2-[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]urea
CID 2520940
N-(2-methoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 26538254
propan-2-yl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 35468470
3-[(cyclopropanecarbonylamino)carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 2666822
3-[(2-methoxyphenyl)sulfamoyl]-N-(2-methylpropyl)benzamide
CID 51163765
3-[(furan-2-carbonylamino)carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 2084798
3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 24502638
N-(2-methoxyphenyl)-3-[[(4-pyrrol-1-ylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24517530
2-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]-N-prop-2-enylbenzamide
CID 34743144
N-(3-hydroxy-5-methoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 75452209
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 135949318

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide (CID 136772625) is 3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H](C)/N=C2\NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is DBJCRNZBKQMEGV-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23N5O7S2/c1-15(25-22-18-10-3-6-13-21(18)38(34,35)29-22)23(30)26-27-24(31)16-8-7-9-17(14-16)37(32,33)28-19-11-4-5-12-20(19)36-2/h3-15,28H,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t15-/m1/s1.
What are the key properties of 3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 557.61 g/mol, XLogP of 1.38, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 136772625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).