N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide

C22H19BrN2O2S — CID 18907054

IUPACN-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C22H19BrN2O2S/c1-15-5-7-16(8-6-15)22(27)25-19-3-2-4-20(13-19)28-14-21(26)24-18-11-9-17(23)10-12-18/h2-13H,14H2,1H3,(H,24,26)(H,25,27)
InChIKeyDMLIWGZOCICYHZ-UHFFFAOYSA-N
MW455.38 g/mol
LogP5.74
Rot. Bonds6

About N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide

N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 18907054) has the molecular formula C22H19BrN2O2S and a molecular weight of 455.38 g/mol. Its IUPAC name is N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
PubChem CID18907054
Molecular FormulaC22H19BrN2O2S
Molecular Weight455.38 g/mol
Exact Mass454.04
IUPAC NameN-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C22H19BrN2O2S/c1-15-5-7-16(8-6-15)22(27)25-19-3-2-4-20(13-19)28-14-21(26)24-18-11-9-17(23)10-12-18/h2-13H,14H2,1H3,(H,24,26)(H,25,27)
InChIKeyDMLIWGZOCICYHZ-UHFFFAOYSA-N
XLogP5.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907055
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907057
N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908206
2-(3-acetamidophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 18901028
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907120
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906826
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methylbenzamide
CID 19318409
4-methyl-N-(3-phenacylsulfanylphenyl)benzamide
CID 19299775
3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153
N-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904484
N-[4-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 22777218
4-methyl-N-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]benzamide
CID 19298977

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide (CID 18907054) is N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc(Br)cc3)c2)cc1.
What is the InChIKey of N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
The InChIKey is DMLIWGZOCICYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O2S/c1-15-5-7-16(8-6-15)22(27)25-19-3-2-4-20(13-19)28-14-21(26)24-18-11-9-17(23)10-12-18/h2-13H,14H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 455.38 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 18907054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).