3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide

C22H20ClN3O3S — CID 6260861

IUPAC3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide
SMILESC/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C22H20ClN3O3S/c1-15-9-11-21(12-10-15)30(28,29)26-25-16(2)17-5-4-8-20(14-17)24-22(27)18-6-3-7-19(23)13-18/h3-14,26H,1-2H3,(H,24,27)/b25-16-
InChIKeyKRZXKEUVDYZALT-XYGWBWBKSA-N
MW441.94 g/mol
LogP4.60
Rot. Bonds6

About 3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide

3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide (PubChem CID 6260861) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide
PubChem CID6260861
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide
SMILESC/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C22H20ClN3O3S/c1-15-9-11-21(12-10-15)30(28,29)26-25-16(2)17-5-4-8-20(14-17)24-22(27)18-6-3-7-19(23)13-18/h3-14,26H,1-2H3,(H,24,27)/b25-16-
InChIKeyKRZXKEUVDYZALT-XYGWBWBKSA-N
XLogP4.60
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide (CID 6260861) is 3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide is C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide?
The InChIKey is KRZXKEUVDYZALT-XYGWBWBKSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-15-9-11-21(12-10-15)30(28,29)26-25-16(2)17-5-4-8-20(14-17)24-22(27)18-6-3-7-19(23)13-18/h3-14,26H,1-2H3,(H,24,27)/b25-16-.
What are the key properties of 3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide?
3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide has a molecular weight of 441.94 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 6260861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).