N-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide

C17H19BrN2O3S — CID 1095173

IUPACN-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C17H19BrN2O3S/c1-19(12-14-7-4-3-5-8-14)17(21)13-20(24(2,22)23)16-10-6-9-15(18)11-16/h3-11H,12-13H2,1-2H3
InChIKeyJISUOUSRVHDTMG-UHFFFAOYSA-N
MW411.32 g/mol
LogP2.87
Rot. Bonds6

About N-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide

N-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide (PubChem CID 1095173) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.32 g/mol. Its IUPAC name is N-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide
PubChem CID1095173
Molecular FormulaC17H19BrN2O3S
Molecular Weight411.32 g/mol
Exact Mass410.03
IUPAC NameN-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C17H19BrN2O3S/c1-19(12-14-7-4-3-5-8-14)17(21)13-20(24(2,22)23)16-10-6-9-15(18)11-16/h3-11H,12-13H2,1-2H3
InChIKeyJISUOUSRVHDTMG-UHFFFAOYSA-N
XLogP2.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-(3-chloro-N-methylsulfonylanilino)-N-methylacetamide
CID 1203987
2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132683806
N-benzyl-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-methylacetamide
CID 1098087
N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylacetamide
CID 1102427
(2R)-2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125072095
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100685639
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100525125
N-benzyl-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464576
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132636403
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192114
N-benzyl-2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-methylacetamide
CID 30168992
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100668493

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide?
The IUPAC name of N-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide (CID 1095173) is N-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide?
The canonical SMILES for N-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide is CN(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of N-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide?
The InChIKey is JISUOUSRVHDTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-19(12-14-7-4-3-5-8-14)17(21)13-20(24(2,22)23)16-10-6-9-15(18)11-16/h3-11H,12-13H2,1-2H3.
What are the key properties of N-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide?
N-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide has a molecular weight of 411.32 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-bromo-N-methylsulfonylanilino)-N-methylacetamide is sourced from PubChem (CID 1095173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).