N-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide

C17H18BrNO3S — CID 86926198

IUPACN-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide
SMILESCc1ccc(CS(=O)(=O)C(C)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrNO3S/c1-12-6-8-14(9-7-12)11-23(21,22)13(2)17(20)19-16-5-3-4-15(18)10-16/h3-10,13H,11H2,1-2H3,(H,19,20)
InChIKeyFAFPPYQNMBITMY-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.70
Rot. Bonds5

About N-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide

N-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide (PubChem CID 86926198) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide
PubChem CID86926198
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC NameN-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide
SMILESCc1ccc(CS(=O)(=O)C(C)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrNO3S/c1-12-6-8-14(9-7-12)11-23(21,22)13(2)17(20)19-16-5-3-4-15(18)10-16/h3-10,13H,11H2,1-2H3,(H,19,20)
InChIKeyFAFPPYQNMBITMY-UHFFFAOYSA-N
XLogP3.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylsulfonyl-N-(3-methylphenyl)propanamide
CID 47207048
(2S)-2-ethylsulfonyl-N-(3-methylphenyl)propanamide
CID 94090675
2-[(3-bromophenyl)methylsulfonyl]-N-(2-hydroxy-4-methylphenyl)propanamide
CID 42960852
(2S)-2-benzylsulfonyl-N-phenylpropanamide
CID 51983101
(2R)-N-(3-bromophenyl)-2-(4-methylphenoxy)propanamide
CID 26157123
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
N-(3-bromophenyl)-2-hydroxypropanamide
CID 82130318
(2R)-2-(3-bromoanilino)-N-(3-methylphenyl)propanamide
CID 2464663
2-bromo-N-(3-bromophenyl)-3-methylbutanamide
CID 24698066
(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide
CID 52504520
[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024743
2-(aminomethyl)-N-(3-bromophenyl)-3-methylbutanamide
CID 65226098

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide?
The IUPAC name of N-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide (CID 86926198) is N-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide is Cc1ccc(CS(=O)(=O)C(C)C(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide?
The InChIKey is FAFPPYQNMBITMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-12-6-8-14(9-7-12)11-23(21,22)13(2)17(20)19-16-5-3-4-15(18)10-16/h3-10,13H,11H2,1-2H3,(H,19,20).
What are the key properties of N-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide?
N-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide has a molecular weight of 396.31 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 86926198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).