2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide

C21H18BrClN2OS — CID 158585900

IUPAC2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide
SMILESCc1cc(Br)c(N)c(C(=O)NCc2cc(Cl)ccc2Sc2ccccc2)c1
InChIInChI=1S/C21H18BrClN2OS/c1-13-9-17(20(24)18(22)10-13)21(26)25-12-14-11-15(23)7-8-19(14)27-16-5-3-2-4-6-16/h2-11H,12,24H2,1H3,(H,25,26)
InChIKeyHTVALQLEVHTYHE-UHFFFAOYSA-N
MW461.81 g/mol
LogP6.07
Rot. Bonds5

About 2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide

2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide (PubChem CID 158585900) has the molecular formula C21H18BrClN2OS and a molecular weight of 461.81 g/mol. Its IUPAC name is 2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide.

Molecular Properties

Compound Name2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide
PubChem CID158585900
Molecular FormulaC21H18BrClN2OS
Molecular Weight461.81 g/mol
Exact Mass460.00
IUPAC Name2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide
SMILESCc1cc(Br)c(N)c(C(=O)NCc2cc(Cl)ccc2Sc2ccccc2)c1
InChIInChI=1S/C21H18BrClN2OS/c1-13-9-17(20(24)18(22)10-13)21(26)25-12-14-11-15(23)7-8-19(14)27-16-5-3-2-4-6-16/h2-11H,12,24H2,1H3,(H,25,26)
InChIKeyHTVALQLEVHTYHE-UHFFFAOYSA-N
XLogP6.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.81
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide
CID 118042864
2-bromo-4-chloro-N-[(2-hydroxyphenyl)methyl]benzamide
CID 113257915
2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639
N-[(2-aminophenyl)methyl]-2-chloro-4-methylbenzamide
CID 106860403
N-[[2-(2-bromophenyl)sulfanyl-5-chlorophenyl]methyl]ethanamine
CID 114864304
2-(5-methyl-2-phenylsulfanylphenyl)acetic acid
CID 12539105
4-chloro-2-hydroxy-N-[(2-methylphenyl)methyl]benzamide
CID 54941047
2-bromo-4-chloro-N-(2-phenylsulfanylethyl)benzamide
CID 103763452
N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide
CID 103110132
4-chloro-2-hydroxy-N-[(2-hydroxyphenyl)methyl]benzamide
CID 115598912
1-(4-chloro-2-phenylsulfanylphenyl)-N-methylmethanamine
CID 114863888
2-fluoro-N-[(2-fluorophenyl)methyl]-5-methylbenzamide
CID 62510380

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide?
The IUPAC name of 2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide (CID 158585900) is 2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide.
What is the SMILES notation for 2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide?
The canonical SMILES for 2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide is Cc1cc(Br)c(N)c(C(=O)NCc2cc(Cl)ccc2Sc2ccccc2)c1.
What is the InChIKey of 2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide?
The InChIKey is HTVALQLEVHTYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN2OS/c1-13-9-17(20(24)18(22)10-13)21(26)25-12-14-11-15(23)7-8-19(14)27-16-5-3-2-4-6-16/h2-11H,12,24H2,1H3,(H,25,26).
What are the key properties of 2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide?
2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide has a molecular weight of 461.81 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide is sourced from PubChem (CID 158585900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).