N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide

C28H22N4O5S2 — CID 87472130

IUPACN-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide
SMILESO=C(CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccccc2)c2ccccc2)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C28H22N4O5S2/c33-26(31-28-30-24-13-7-8-14-25(24)38-28)19-29-27(34)20-15-17-23(18-16-20)39(35,36)32(21-9-3-1-4-10-21)37-22-11-5-2-6-12-22/h1-18H,19H2,(H,29,34)(H,30,31,33)
InChIKeySOPZFVHZJSWTBF-UHFFFAOYSA-N
MW558.64 g/mol
LogP4.85
Rot. Bonds9

About N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide

N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide (PubChem CID 87472130) has the molecular formula C28H22N4O5S2 and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide
PubChem CID87472130
Molecular FormulaC28H22N4O5S2
Molecular Weight558.64 g/mol
Exact Mass558.10
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide
SMILESO=C(CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccccc2)c2ccccc2)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C28H22N4O5S2/c33-26(31-28-30-24-13-7-8-14-25(24)38-28)19-29-27(34)20-15-17-23(18-16-20)39(35,36)32(21-9-3-1-4-10-21)37-22-11-5-2-6-12-22/h1-18H,19H2,(H,29,34)(H,30,31,33)
InChIKeySOPZFVHZJSWTBF-UHFFFAOYSA-N
XLogP4.85
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 2677030
2-[benzenesulfonyl(methyl)amino]-N-(1,3-benzothiazol-2-yl)acetamide
CID 2219880
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
CID 47412721
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2117790
N-(1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)acetamide
CID 44753805
N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-4-methylbenzamide
CID 17479319
N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride
CID 87471127
N-(1,3-benzothiazol-2-yl)-2-(tert-butylamino)acetamide
CID 47840976
N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 35804492
N-(1,3-benzothiazol-2-yl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 46828199
2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61184328
N-(1,3-benzothiazol-2-yl)-2-nitrosoacetamide
CID 91592084

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide (CID 87472130) is N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide is O=C(CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccccc2)c2ccccc2)cc1)Nc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide?
The InChIKey is SOPZFVHZJSWTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O5S2/c33-26(31-28-30-24-13-7-8-14-25(24)38-28)19-29-27(34)20-15-17-23(18-16-20)39(35,36)32(21-9-3-1-4-10-21)37-22-11-5-2-6-12-22/h1-18H,19H2,(H,29,34)(H,30,31,33).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide?
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide has a molecular weight of 558.64 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 87472130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).