2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide

C15H15BrN2O3S — CID 154630794

IUPAC2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide
SMILESCc1ccc(NCS(=O)(=O)c2ccccc2C(N)=O)cc1Br
InChIInChI=1S/C15H15BrN2O3S/c1-10-6-7-11(8-13(10)16)18-9-22(20,21)14-5-3-2-4-12(14)15(17)19/h2-8,18H,9H2,1H3,(H2,17,19)
InChIKeyBTVNWGHYKGOOOT-UHFFFAOYSA-N
MW383.27 g/mol
LogP2.70
Rot. Bonds5

About 2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide

2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide (PubChem CID 154630794) has the molecular formula C15H15BrN2O3S and a molecular weight of 383.27 g/mol. Its IUPAC name is 2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide.

Molecular Properties

Compound Name2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide
PubChem CID154630794
Molecular FormulaC15H15BrN2O3S
Molecular Weight383.27 g/mol
Exact Mass382.00
IUPAC Name2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide
SMILESCc1ccc(NCS(=O)(=O)c2ccccc2C(N)=O)cc1Br
InChIInChI=1S/C15H15BrN2O3S/c1-10-6-7-11(8-13(10)16)18-9-22(20,21)14-5-3-2-4-12(14)15(17)19/h2-8,18H,9H2,1H3,(H2,17,19)
InChIKeyBTVNWGHYKGOOOT-UHFFFAOYSA-N
XLogP2.70
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide?
The IUPAC name of 2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide (CID 154630794) is 2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide.
What is the SMILES notation for 2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide?
The canonical SMILES for 2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide is Cc1ccc(NCS(=O)(=O)c2ccccc2C(N)=O)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide?
The InChIKey is BTVNWGHYKGOOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3S/c1-10-6-7-11(8-13(10)16)18-9-22(20,21)14-5-3-2-4-12(14)15(17)19/h2-8,18H,9H2,1H3,(H2,17,19).
What are the key properties of 2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide?
2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide has a molecular weight of 383.27 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methylanilino)methylsulfonyl]benzamide is sourced from PubChem (CID 154630794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).