3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide

C17H21BrN2O3S2 — CID 4146621

IUPAC3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide
SMILESCCCCNC(=O)CC(NS(=O)(=O)c1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C17H21BrN2O3S2/c1-2-3-10-19-17(21)12-15(16-5-4-11-24-16)20-25(22,23)14-8-6-13(18)7-9-14/h4-9,11,15,20H,2-3,10,12H2,1H3,(H,19,21)
InChIKeyJLIZNXJSOQSIMS-UHFFFAOYSA-N
MW445.40 g/mol
LogP3.84
Rot. Bonds9

About 3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide

3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide (PubChem CID 4146621) has the molecular formula C17H21BrN2O3S2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide
PubChem CID4146621
Molecular FormulaC17H21BrN2O3S2
Molecular Weight445.40 g/mol
Exact Mass444.02
IUPAC Name3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide
SMILESCCCCNC(=O)CC(NS(=O)(=O)c1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C17H21BrN2O3S2/c1-2-3-10-19-17(21)12-15(16-5-4-11-24-16)20-25(22,23)14-8-6-13(18)7-9-14/h4-9,11,15,20H,2-3,10,12H2,1H3,(H,19,21)
InChIKeyJLIZNXJSOQSIMS-UHFFFAOYSA-N
XLogP3.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.84
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)sulfonylamino]-3-(furan-2-yl)-N-hexylpropanamide
CID 4146613
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide
CID 40579947
3-[(4-chlorophenyl)sulfonylamino]-3-thiophen-2-ylpropanoic acid
CID 3655458
methyl 3-(benzenesulfonamido)-3-thiophen-2-ylpropanoate
CID 60715441
methyl 3-[(4-methoxyphenyl)sulfonylamino]-3-thiophen-2-ylpropanoate
CID 46514642
2-[(4-bromophenyl)sulfonylamino]-N-pentylacetamide
CID 112995289
(3R)-3-(furan-2-yl)-N-heptyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 98230566
N-(3-aminopropyl)-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 119407113
N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 55951845
2,5-dibromo-N-(1-thiophen-2-ylbutyl)benzenesulfonamide
CID 63420561
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide
CID 27770091
2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide
CID 42907952

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide?
The IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide (CID 4146621) is 3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide?
The canonical SMILES for 3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide is CCCCNC(=O)CC(NS(=O)(=O)c1ccc(Br)cc1)c1cccs1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide?
The InChIKey is JLIZNXJSOQSIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3S2/c1-2-3-10-19-17(21)12-15(16-5-4-11-24-16)20-25(22,23)14-8-6-13(18)7-9-14/h4-9,11,15,20H,2-3,10,12H2,1H3,(H,19,21).
What are the key properties of 3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide?
3-[(4-bromophenyl)sulfonylamino]-N-butyl-3-thiophen-2-ylpropanamide has a molecular weight of 445.40 g/mol, XLogP of 3.84, 9 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-butyl-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 4146621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).