N-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide

C18H19BrN2O2S — CID 18159784

IUPACN-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)NCCSc2ccc(Br)cc2)c1
InChIInChI=1S/C18H19BrN2O2S/c1-13-3-2-4-14(11-13)18(23)21-12-17(22)20-9-10-24-16-7-5-15(19)6-8-16/h2-8,11H,9-10,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyYAJAEIDDSNENOD-UHFFFAOYSA-N
MW407.33 g/mol
LogP3.40
Rot. Bonds7

About N-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide

N-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide (PubChem CID 18159784) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is N-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide
PubChem CID18159784
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)NCCSc2ccc(Br)cc2)c1
InChIInChI=1S/C18H19BrN2O2S/c1-13-3-2-4-14(11-13)18(23)21-12-17(22)20-9-10-24-16-7-5-15(19)6-8-16/h2-8,11H,9-10,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyYAJAEIDDSNENOD-UHFFFAOYSA-N
XLogP3.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide (CID 18159784) is N-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC(=O)NCCSc2ccc(Br)cc2)c1.
What is the InChIKey of N-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is YAJAEIDDSNENOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-13-3-2-4-14(11-13)18(23)21-12-17(22)20-9-10-24-16-7-5-15(19)6-8-16/h2-8,11H,9-10,12H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide?
N-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 407.33 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 18159784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).