N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide

C12H17BrN2O2S — CID 119385098

IUPACN-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide
SMILESNCCNC(=O)CCCS(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2O2S/c13-10-3-5-11(6-4-10)18(17)9-1-2-12(16)15-8-7-14/h3-6H,1-2,7-9,14H2,(H,15,16)
InChIKeyIACXVYKALNHZBG-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.41
Rot. Bonds7

About N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide

N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide (PubChem CID 119385098) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide
PubChem CID119385098
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC NameN-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide
SMILESNCCNC(=O)CCCS(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2O2S/c13-10-3-5-11(6-4-10)18(17)9-1-2-12(16)15-8-7-14/h3-6H,1-2,7-9,14H2,(H,15,16)
InChIKeyIACXVYKALNHZBG-UHFFFAOYSA-N
XLogP1.41
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide?
The IUPAC name of N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide (CID 119385098) is N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide.
What is the SMILES notation for N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide?
The canonical SMILES for N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide is NCCNC(=O)CCCS(=O)c1ccc(Br)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide?
The InChIKey is IACXVYKALNHZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c13-10-3-5-11(6-4-10)18(17)9-1-2-12(16)15-8-7-14/h3-6H,1-2,7-9,14H2,(H,15,16).
What are the key properties of N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide?
N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide has a molecular weight of 333.25 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide is sourced from PubChem (CID 119385098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).