3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide

C17H19BrN2O3S2 — CID 25161491

IUPAC3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccccc1)NCCSc1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O3S2/c18-14-6-8-15(9-7-14)24-13-12-19-17(21)10-11-20-25(22,23)16-4-2-1-3-5-16/h1-9,20H,10-13H2,(H,19,21)
InChIKeyRHKABXHVJGZYIV-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.03
Rot. Bonds9

About 3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide

3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide (PubChem CID 25161491) has the molecular formula C17H19BrN2O3S2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide
PubChem CID25161491
Molecular FormulaC17H19BrN2O3S2
Molecular Weight443.39 g/mol
Exact Mass442.00
IUPAC Name3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccccc1)NCCSc1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O3S2/c18-14-6-8-15(9-7-14)24-13-12-19-17(21)10-11-20-25(22,23)16-4-2-1-3-5-16/h1-9,20H,10-13H2,(H,19,21)
InChIKeyRHKABXHVJGZYIV-UHFFFAOYSA-N
XLogP3.03
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 4576617
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3-[(4-bromophenyl)sulfonyl]-N-(2-phenylethyl)propanamide
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3-(4-bromophenyl)sulfonyl-N-[2-(1-cyclohexenyl)ethyl]propanamide
CID 5239351
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-[(4-bromophenyl)sulfonyl]propanamide
CID 3420390
3-(4-Bromobenzenesulfonamido)-N-cyclohexylpropanamide
CID 7014344
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CID 2641842

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide?
The IUPAC name of 3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide (CID 25161491) is 3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide?
The canonical SMILES for 3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide is O=C(CCNS(=O)(=O)c1ccccc1)NCCSc1ccc(Br)cc1.
What is the InChIKey of 3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide?
The InChIKey is RHKABXHVJGZYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S2/c18-14-6-8-15(9-7-14)24-13-12-19-17(21)10-11-20-25(22,23)16-4-2-1-3-5-16/h1-9,20H,10-13H2,(H,19,21).
What are the key properties of 3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide?
3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide has a molecular weight of 443.39 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamido)-N-[2-(4-bromophenyl)sulfanylethyl]propanamide is sourced from PubChem (CID 25161491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).