N-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide

C22H21N3O4S — CID 2569643

IUPACN-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C22H21N3O4S/c1-16-8-10-17(11-9-16)21(26)23-24-22(27)18-12-14-20(15-13-18)30(28,29)25(2)19-6-4-3-5-7-19/h3-15H,1-2H3,(H,23,26)(H,24,27)
InChIKeyAXRSINJSSJAMDS-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.89
Rot. Bonds5

About N-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide

N-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide (PubChem CID 2569643) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide
PubChem CID2569643
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C22H21N3O4S/c1-16-8-10-17(11-9-16)21(26)23-24-22(27)18-12-14-20(15-13-18)30(28,29)25(2)19-6-4-3-5-7-19/h3-15H,1-2H3,(H,23,26)(H,24,27)
InChIKeyAXRSINJSSJAMDS-UHFFFAOYSA-N
XLogP2.89
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide?
The IUPAC name of N-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide (CID 2569643) is N-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for N-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide is Cc1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1.
What is the InChIKey of N-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide?
The InChIKey is AXRSINJSSJAMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-16-8-10-17(11-9-16)21(26)23-24-22(27)18-12-14-20(15-13-18)30(28,29)25(2)19-6-4-3-5-7-19/h3-15H,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide?
N-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide has a molecular weight of 423.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 2569643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).