2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

C19H21BrN2O2S — CID 31215204

IUPAC2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N(C)Cc2ccccc2Br)c1
InChIInChI=1S/C19H21BrN2O2S/c1-14-6-5-8-16(10-14)21-18(23)12-25-13-19(24)22(2)11-15-7-3-4-9-17(15)20/h3-10H,11-13H2,1-2H3,(H,21,23)
InChIKeyPBFKSDRECWSFDP-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.09
Rot. Bonds7

About 2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 31215204) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID31215204
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N(C)Cc2ccccc2Br)c1
InChIInChI=1S/C19H21BrN2O2S/c1-14-6-5-8-16(10-14)21-18(23)12-25-13-19(24)22(2)11-15-7-3-4-9-17(15)20/h3-10H,11-13H2,1-2H3,(H,21,23)
InChIKeyPBFKSDRECWSFDP-UHFFFAOYSA-N
XLogP4.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylphenyl)-2-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetamide
CID 86932695
2-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 32760596
2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 30099663
2-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 51284419
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8965366
2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8970699
ethyl N-[3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethoxy]phenyl]carbamate
CID 86932307
2-[2-(2-tert-butylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 18083809
2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide
CID 66231248

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (CID 31215204) is 2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSCC(=O)N(C)Cc2ccccc2Br)c1.
What is the InChIKey of 2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is PBFKSDRECWSFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-14-6-5-8-16(10-14)21-18(23)12-25-13-19(24)22(2)11-15-7-3-4-9-17(15)20/h3-10H,11-13H2,1-2H3,(H,21,23).
What are the key properties of 2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 421.36 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 31215204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).