4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide

C14H20BrNO2S — CID 95323144

IUPAC4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)CCC[S@](=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2S/c1-3-11(2)16-14(17)5-4-10-19(18)13-8-6-12(15)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,16,17)/t11-,19+/m1/s1
InChIKeyXIURZQZVYFWZJS-WYRIXSBYSA-N
MW346.29 g/mol
LogP3.25
Rot. Bonds7

About 4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide

4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 95323144) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide
PubChem CID95323144
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)CCC[S@](=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2S/c1-3-11(2)16-14(17)5-4-10-19(18)13-8-6-12(15)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,16,17)/t11-,19+/m1/s1
InChIKeyXIURZQZVYFWZJS-WYRIXSBYSA-N
XLogP3.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-bromophenyl)-N-butan-2-yl-5-oxopentanamide
CID 110406862
N-(3-aminobutyl)-4-(4-bromophenyl)sulfinylbutanamide
CID 119499048
N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide
CID 119385098
1-bromo-4-[(S)-butylsulfinyl]benzene
CID 124588146
N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride
CID 119571593
4-(4-bromophenyl)sulfinyl-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 86937446
4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide
CID 95312186
5-(4-bromophenyl)-N-(1-hydroxypropan-2-yl)-5-oxopentanamide
CID 110428172
2-(4-bromophenoxy)-N-[(2S)-butan-2-yl]acetamide
CID 888398
2-[1-(4-bromophenyl)ethylamino]-N-butan-2-ylacetamide
CID 60693866
4-(4-bromophenyl)sulfinyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119563475
3-(4-bromophenyl)sulfinyl-N-methylpropan-1-amine
CID 64652409

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of 4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide (CID 95323144) is 4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for 4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for 4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)CCC[S@](=O)c1ccc(Br)cc1.
What is the InChIKey of 4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is XIURZQZVYFWZJS-WYRIXSBYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-3-11(2)16-14(17)5-4-10-19(18)13-8-6-12(15)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,16,17)/t11-,19+/m1/s1.
What are the key properties of 4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide?
4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 346.29 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 95323144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).