N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide

C22H19BrN2O4S — CID 46542213

IUPACN-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide
SMILESCc1cc(NC(=O)c2cccc(Br)c2)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C22H19BrN2O4S/c1-14-11-18(24-21(26)15-5-3-7-17(23)12-15)9-10-20(14)25-22(27)16-6-4-8-19(13-16)30(2,28)29/h3-13H,1-2H3,(H,24,26)(H,25,27)
InChIKeyOFPZPGFLKDMHMS-UHFFFAOYSA-N
MW487.38 g/mol
LogP4.67
Rot. Bonds5

About N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide

N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide (PubChem CID 46542213) has the molecular formula C22H19BrN2O4S and a molecular weight of 487.38 g/mol. Its IUPAC name is N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide
PubChem CID46542213
Molecular FormulaC22H19BrN2O4S
Molecular Weight487.38 g/mol
Exact Mass486.02
IUPAC NameN-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide
SMILESCc1cc(NC(=O)c2cccc(Br)c2)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C22H19BrN2O4S/c1-14-11-18(24-21(26)15-5-3-7-17(23)12-15)9-10-20(14)25-22(27)16-6-4-8-19(13-16)30(2,28)29/h3-13H,1-2H3,(H,24,26)(H,25,27)
InChIKeyOFPZPGFLKDMHMS-UHFFFAOYSA-N
XLogP4.67
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 46542208
N-[4-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylphenyl]-3-methylsulfonylbenzamide
CID 35345299
3-bromo-N-[4-[4-[(3-bromobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4586964
N-(3-bromo-4-fluorophenyl)-3-methylsulfonylbenzamide
CID 115661329
N-(3-iodophenyl)-3-methylsulfonylbenzamide
CID 16545735
3-bromo-5-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 104852044
3-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 17416178
N-(3-hydroxy-2-methylphenyl)-3-methylsulfonylbenzamide
CID 64792707
N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-3-methylsulfonylbenzamide
CID 55711603
N-(4-bromo-2-methylphenyl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 46523398
3-methylsulfonyl-N-(4-sulfamoylphenyl)benzamide
CID 7565696
N-(2-bromo-3-chlorophenyl)-3-methylsulfonylbenzamide
CID 103480003

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide (CID 46542213) is N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide is Cc1cc(NC(=O)c2cccc(Br)c2)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide?
The InChIKey is OFPZPGFLKDMHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O4S/c1-14-11-18(24-21(26)15-5-3-7-17(23)12-15)9-10-20(14)25-22(27)16-6-4-8-19(13-16)30(2,28)29/h3-13H,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide?
N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide has a molecular weight of 487.38 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 46542213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).