N-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide

C16H16BrNOS — CID 2355228

IUPACN-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNOS/c1-18(11-13-5-3-2-4-6-13)16(19)12-20-15-9-7-14(17)8-10-15/h2-10H,11-12H2,1H3
InChIKeyVMNQPCGFOAQJBM-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.20
Rot. Bonds5

About N-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide

N-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide (PubChem CID 2355228) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is N-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide
PubChem CID2355228
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC NameN-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNOS/c1-18(11-13-5-3-2-4-6-13)16(19)12-20-15-9-7-14(17)8-10-15/h2-10H,11-12H2,1H3
InChIKeyVMNQPCGFOAQJBM-UHFFFAOYSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-ethyl-2-(phenylsulfonyl)acetamide
CID 2984897
1-Benzyl-4-{3-[(4-bromophenyl)sulfonyl]propanoyl}piperazine
CID 3235946
4-[2-(4-Bromophenyl)sulfanylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one
CID 16061010
4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
CID 16746458
4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
CID 16746459
(5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-methylazepan-2-one
CID 42628571
(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one
CID 42628573
(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-tert-butylazepan-2-one
CID 42628576
3-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]propanamide
CID 4104621
3-[(4-bromophenyl)sulfonyl]-N-(4-methylbenzyl)propanamide
CID 4293406
N-{2-[(4-bromophenyl)sulfanyl]benzyl}-N,N-dimethylamine
CID 826530
2-[(4-bromobenzyl)thio]-N-(1-phenylethyl)acetamide
CID 2967445

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide?
The IUPAC name of N-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide (CID 2355228) is N-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide is CN(Cc1ccccc1)C(=O)CSc1ccc(Br)cc1.
What is the InChIKey of N-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide?
The InChIKey is VMNQPCGFOAQJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-18(11-13-5-3-2-4-6-13)16(19)12-20-15-9-7-14(17)8-10-15/h2-10H,11-12H2,1H3.
What are the key properties of N-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide?
N-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide has a molecular weight of 350.28 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-bromophenyl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 2355228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).