4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide

C14H20BrNO2S — CID 95312186

IUPAC4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide
SMILESCCCN(C)C(=O)CCC[S@@](=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2S/c1-3-10-16(2)14(17)5-4-11-19(18)13-8-6-12(15)7-9-13/h6-9H,3-5,10-11H2,1-2H3/t19-/m1/s1
InChIKeyPLMYHCVUXBWHHJ-LJQANCHMSA-N
MW346.29 g/mol
LogP3.21
Rot. Bonds7

About 4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide

4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide (PubChem CID 95312186) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide.

Molecular Properties

Compound Name4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide
PubChem CID95312186
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide
SMILESCCCN(C)C(=O)CCC[S@@](=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2S/c1-3-10-16(2)14(17)5-4-11-19(18)13-8-6-12(15)7-9-13/h6-9H,3-5,10-11H2,1-2H3/t19-/m1/s1
InChIKeyPLMYHCVUXBWHHJ-LJQANCHMSA-N
XLogP3.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide?
The IUPAC name of 4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide (CID 95312186) is 4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide.
What is the SMILES notation for 4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide?
The canonical SMILES for 4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide is CCCN(C)C(=O)CCC[S@@](=O)c1ccc(Br)cc1.
What is the InChIKey of 4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide?
The InChIKey is PLMYHCVUXBWHHJ-LJQANCHMSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-3-10-16(2)14(17)5-4-11-19(18)13-8-6-12(15)7-9-13/h6-9H,3-5,10-11H2,1-2H3/t19-/m1/s1.
What are the key properties of 4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide?
4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide has a molecular weight of 346.29 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide is sourced from PubChem (CID 95312186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).