4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide

C21H26N4O5S2 — CID 135439148

IUPAC4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCC(C)(C)C/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H26N4O5S2/c1-21(2,13-22-19-17-7-5-6-8-18(17)31(27,28)24-19)14-23-20(26)15-9-11-16(12-10-15)32(29,30)25(3)4/h5-12H,13-14H2,1-4H3,(H,22,24)(H,23,26)
InChIKeyPRCYVBRBQSQHEP-UHFFFAOYSA-N
MW478.60 g/mol
LogP1.43
Rot. Bonds7

About 4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide

4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide (PubChem CID 135439148) has the molecular formula C21H26N4O5S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide
PubChem CID135439148
Molecular FormulaC21H26N4O5S2
Molecular Weight478.60 g/mol
Exact Mass478.13
IUPAC Name4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCC(C)(C)C/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H26N4O5S2/c1-21(2,13-22-19-17-7-5-6-8-18(17)31(27,28)24-19)14-23-20(26)15-9-11-16(12-10-15)32(29,30)25(3)4/h5-12H,13-14H2,1-4H3,(H,22,24)(H,23,26)
InChIKeyPRCYVBRBQSQHEP-UHFFFAOYSA-N
XLogP1.43
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide (CID 135439148) is 4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)NCC(C)(C)C/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide?
The InChIKey is PRCYVBRBQSQHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S2/c1-21(2,13-22-19-17-7-5-6-8-18(17)31(27,28)24-19)14-23-20(26)15-9-11-16(12-10-15)32(29,30)25(3)4/h5-12H,13-14H2,1-4H3,(H,22,24)(H,23,26).
What are the key properties of 4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide?
4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide has a molecular weight of 478.60 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 135439148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).