3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide

C18H21BrN2O3S2 — CID 27828455

IUPAC3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCCCSc1ccccc1
InChIInChI=1S/C18H21BrN2O3S2/c19-15-7-9-17(10-8-15)26(23,24)21-13-11-18(22)20-12-4-14-25-16-5-2-1-3-6-16/h1-3,5-10,21H,4,11-14H2,(H,20,22)
InChIKeyJWKDHTKFYFUFOB-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.42
Rot. Bonds10

About 3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide

3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide (PubChem CID 27828455) has the molecular formula C18H21BrN2O3S2 and a molecular weight of 457.42 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide
PubChem CID27828455
Molecular FormulaC18H21BrN2O3S2
Molecular Weight457.42 g/mol
Exact Mass456.02
IUPAC Name3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCCCSc1ccccc1
InChIInChI=1S/C18H21BrN2O3S2/c19-15-7-9-17(10-8-15)26(23,24)21-13-11-18(22)20-12-4-14-25-16-5-2-1-3-6-16/h1-3,5-10,21H,4,11-14H2,(H,20,22)
InChIKeyJWKDHTKFYFUFOB-UHFFFAOYSA-N
XLogP3.42
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.42
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

3-(4-bromophenyl)sulfonyl-N-cyclopentylpropanamide
CID 4576617
3-(4-Bromobenzenesulfonamido)-N-butylpropanamide
CID 4138424
N~3~-[(4-bromophenyl)sulfonyl]-N~1~-[3-(dipropylamino)propyl]-beta-alaninamide
CID 9550268
3-(4-bromophenyl)sulfonyl-N-[2-(2-ethylpiperidin-1-yl)ethyl]propanamide
CID 9550772
2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16275284
3-(4-bromophenyl)sulfonyl-N-cycloheptylpropanamide
CID 3261893
3-[(4-bromophenyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 3353638
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
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-(4-bromophenyl)sulfanylethanone
CID 2641842
N-{2-[(4-bromophenyl)sulfonyl]ethyl}-2-[(4-chlorophenyl)sulfonyl]propanamide
CID 2765518

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide?
The IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide (CID 27828455) is 3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide?
The canonical SMILES for 3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide is O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCCCSc1ccccc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide?
The InChIKey is JWKDHTKFYFUFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S2/c19-15-7-9-17(10-8-15)26(23,24)21-13-11-18(22)20-12-4-14-25-16-5-2-1-3-6-16/h1-3,5-10,21H,4,11-14H2,(H,20,22).
What are the key properties of 3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide?
3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide has a molecular weight of 457.42 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfonylamino]-N-(3-phenylsulfanylpropyl)propanamide is sourced from PubChem (CID 27828455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).