(2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide

C13H16BrNO4S — CID 94488724

IUPAC(2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
SMILESC[C@@H](C(=O)N[C@@H]1CCOc2ccc(Br)cc21)S(C)(=O)=O
InChIInChI=1S/C13H16BrNO4S/c1-8(20(2,17)18)13(16)15-11-5-6-19-12-4-3-9(14)7-10(11)12/h3-4,7-8,11H,5-6H2,1-2H3,(H,15,16)/t8-,11+/m0/s1
InChIKeyWKMDEOIDWQTQDF-GZMMTYOYSA-N
MW362.25 g/mol
LogP1.82
Rot. Bonds3

About (2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide

(2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide (PubChem CID 94488724) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is (2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
PubChem CID94488724
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name(2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
SMILESC[C@@H](C(=O)N[C@@H]1CCOc2ccc(Br)cc21)S(C)(=O)=O
InChIInChI=1S/C13H16BrNO4S/c1-8(20(2,17)18)13(16)15-11-5-6-19-12-4-3-9(14)7-10(11)12/h3-4,7-8,11H,5-6H2,1-2H3,(H,15,16)/t8-,11+/m0/s1
InChIKeyWKMDEOIDWQTQDF-GZMMTYOYSA-N
XLogP1.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
CID 94025535
(6-bromo-3,4-dihydro-2H-chromen-4-yl)carbamic acid
CID 18448605
(2S,3R)-3-amino-N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methyl-3-phenylpropanamide
CID 124863977
3-amino-N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-phenylpropanamide
CID 119042645
N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide
CID 167888581
6-bromo-N-(2-methylsulfonylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 54932496
2-(4-bromophenoxy)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108742340
2-chloro-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108734122
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108742262
2-bromo-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)butanamide
CID 108734108
2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-N-(2-methylpropyl)acetamide
CID 115920100
6-bromo-N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104827910

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide?
The IUPAC name of (2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide (CID 94488724) is (2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide.
What is the SMILES notation for (2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide?
The canonical SMILES for (2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide is C[C@@H](C(=O)N[C@@H]1CCOc2ccc(Br)cc21)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide?
The InChIKey is WKMDEOIDWQTQDF-GZMMTYOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-8(20(2,17)18)13(16)15-11-5-6-19-12-4-3-9(14)7-10(11)12/h3-4,7-8,11H,5-6H2,1-2H3,(H,15,16)/t8-,11+/m0/s1.
What are the key properties of (2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide?
(2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide has a molecular weight of 362.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 94488724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).