3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide

C21H19N3O4S — CID 2563648

IUPAC3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccccc2)c1
InChIInChI=1S/C21H19N3O4S/c1-24(18-12-6-3-7-13-18)29(27,28)19-14-8-11-17(15-19)21(26)23-22-20(25)16-9-4-2-5-10-16/h2-15H,1H3,(H,22,25)(H,23,26)
InChIKeyBHPOKNZVLTWTOJ-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.59
Rot. Bonds5

About 3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide

3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 2563648) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide
PubChem CID2563648
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccccc2)c1
InChIInChI=1S/C21H19N3O4S/c1-24(18-12-6-3-7-13-18)29(27,28)19-14-8-11-17(15-19)21(26)23-22-20(25)16-9-4-2-5-10-16/h2-15H,1H3,(H,22,25)(H,23,26)
InChIKeyBHPOKNZVLTWTOJ-UHFFFAOYSA-N
XLogP2.59
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 137796294
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CID 558837
CID 558837
CID 11407223
CID 11407223
CID 1006749
CID 1006749
CID 1013377
CID 1013377
CID 2315073
CID 2315073
CID 2358978
CID 2358978
CID 2482626
CID 2482626
CID 4781208
CID 4781208
CID 4789349
CID 4789349
CID 1246311
CID 1246311
CID 789345
CID 789345

Frequently Asked Questions

What is the IUPAC name of 3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide (CID 2563648) is 3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide is CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccccc2)c1.
What is the InChIKey of 3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is BHPOKNZVLTWTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-24(18-12-6-3-7-13-18)29(27,28)19-14-8-11-17(15-19)21(26)23-22-20(25)16-9-4-2-5-10-16/h2-15H,1H3,(H,22,25)(H,23,26).
What are the key properties of 3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide?
3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 409.47 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzamidocarbamoyl)-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 2563648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).