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

C22H19BrN2O2S — CID 22783191

IUPACN-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(SCC(=O)Nc3ccccc3Br)cc2)c1
InChIInChI=1S/C22H19BrN2O2S/c1-15-5-4-6-16(13-15)22(27)24-17-9-11-18(12-10-17)28-14-21(26)25-20-8-3-2-7-19(20)23/h2-13H,14H2,1H3,(H,24,27)(H,25,26)
InChIKeyUJIHRJVJMYHKOF-UHFFFAOYSA-N
MW455.38 g/mol
LogP5.74
Rot. Bonds6

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

N-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 22783191) has the molecular formula C22H19BrN2O2S and a molecular weight of 455.38 g/mol. Its IUPAC name is N-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
PubChem CID22783191
Molecular FormulaC22H19BrN2O2S
Molecular Weight455.38 g/mol
Exact Mass454.04
IUPAC NameN-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(SCC(=O)Nc3ccccc3Br)cc2)c1
InChIInChI=1S/C22H19BrN2O2S/c1-15-5-4-6-16(13-15)22(27)24-17-9-11-18(12-10-17)28-14-21(26)25-20-8-3-2-7-19(20)23/h2-13H,14H2,1H3,(H,24,27)(H,25,26)
InChIKeyUJIHRJVJMYHKOF-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

3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153
3-methyl-N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18906786
ethyl 4-[[2-[4-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 22782235
N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906768
N-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908205
2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785264
3-methoxy-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19631535
N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 22775886
3-chloro-N-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22775712
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906826
N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712480
3-chloro-N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22781799

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (CID 22783191) is N-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(SCC(=O)Nc3ccccc3Br)cc2)c1.
What is the InChIKey of N-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is UJIHRJVJMYHKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O2S/c1-15-5-4-6-16(13-15)22(27)24-17-9-11-18(12-10-17)28-14-21(26)25-20-8-3-2-7-19(20)23/h2-13H,14H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
N-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-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-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 22783191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).