N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide

C18H19BrN2O2S — CID 55706659

IUPACN-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide
SMILESO=C(CCSc1ccccc1Br)NCCNC(=O)c1ccccc1
InChIInChI=1S/C18H19BrN2O2S/c19-15-8-4-5-9-16(15)24-13-10-17(22)20-11-12-21-18(23)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22)(H,21,23)
InChIKeyCXYUGHKBVGJBCG-UHFFFAOYSA-N
MW407.33 g/mol
LogP3.48
Rot. Bonds8

About N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide

N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide (PubChem CID 55706659) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide
PubChem CID55706659
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide
SMILESO=C(CCSc1ccccc1Br)NCCNC(=O)c1ccccc1
InChIInChI=1S/C18H19BrN2O2S/c19-15-8-4-5-9-16(15)24-13-10-17(22)20-11-12-21-18(23)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22)(H,21,23)
InChIKeyCXYUGHKBVGJBCG-UHFFFAOYSA-N
XLogP3.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide
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3-(2-bromophenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 47035598
3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide
CID 119502265
2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid
CID 119213508
N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide
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4-chloro-N-[2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]benzamide
CID 134039930
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CID 92513723

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide?
The IUPAC name of N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide (CID 55706659) is N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide.
What is the SMILES notation for N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide?
The canonical SMILES for N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide is O=C(CCSc1ccccc1Br)NCCNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide?
The InChIKey is CXYUGHKBVGJBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c19-15-8-4-5-9-16(15)24-13-10-17(22)20-11-12-21-18(23)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22)(H,21,23).
What are the key properties of N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide?
N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide has a molecular weight of 407.33 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide is sourced from PubChem (CID 55706659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).