N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide

C18H19BrN2O4S — CID 27781579

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C18H19BrN2O4S/c1-12-8-15(19)6-7-16(12)21-17(22)10-20-18(23)14-5-3-4-13(9-14)11-26(2,24)25/h3-9H,10-11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyBGMYYDYJRNFBNJ-UHFFFAOYSA-N
MW439.33 g/mol
LogP2.67
Rot. Bonds6

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide (PubChem CID 27781579) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide
PubChem CID27781579
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C18H19BrN2O4S/c1-12-8-15(19)6-7-16(12)21-17(22)10-20-18(23)14-5-3-4-13(9-14)11-26(2,24)25/h3-9H,10-11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyBGMYYDYJRNFBNJ-UHFFFAOYSA-N
XLogP2.67
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[2-(2,4-dimethylanilino)-2-oxoethyl]benzamide
CID 26538678
N-(4-bromo-2-fluorophenyl)-3-(methylsulfonylmethyl)benzamide
CID 27667525
N-[2-(benzylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide
CID 46437314
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(methoxymethyl)benzamide
CID 17439988
2-benzamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]benzamide
CID 26549746
3-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]pyrazine-2-carboxamide
CID 18135661
N-(4-bromo-3-methylphenyl)-3-(methylsulfonylmethyl)benzamide
CID 27667538
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,4,6-trimethylbenzamide
CID 112761213
N-(3,5-dimethylphenyl)-3-(methylsulfonylmethyl)benzamide
CID 7668726
N-[1-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17490654
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-4-(tetrazol-1-yl)benzamide
CID 55616644
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylbenzamide
CID 27781463

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide (CID 27781579) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cccc(CS(C)(=O)=O)c1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide?
The InChIKey is BGMYYDYJRNFBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c1-12-8-15(19)6-7-16(12)21-17(22)10-20-18(23)14-5-3-4-13(9-14)11-26(2,24)25/h3-9H,10-11H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide has a molecular weight of 439.33 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 27781579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).