5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide

C13H13BrClNO3S2 — CID 80578862

IUPAC5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCCCOc1ccccc1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H13BrClNO3S2/c14-13-11(15)9-12(20-13)21(17,18)16-7-4-8-19-10-5-2-1-3-6-10/h1-3,5-6,9,16H,4,7-8H2
InChIKeyZGAPHBCNFDFGFA-UHFFFAOYSA-N
MW410.74 g/mol
LogP3.91
Rot. Bonds7

About 5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide

5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide (PubChem CID 80578862) has the molecular formula C13H13BrClNO3S2 and a molecular weight of 410.74 g/mol. Its IUPAC name is 5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide
PubChem CID80578862
Molecular FormulaC13H13BrClNO3S2
Molecular Weight410.74 g/mol
Exact Mass408.92
IUPAC Name5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCCCOc1ccccc1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H13BrClNO3S2/c14-13-11(15)9-12(20-13)21(17,18)16-7-4-8-19-10-5-2-1-3-6-10/h1-3,5-6,9,16H,4,7-8H2
InChIKeyZGAPHBCNFDFGFA-UHFFFAOYSA-N
XLogP3.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.74
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2-phenoxyethyl)thiophene-2-sulfonamide
CID 3488993
5-bromo-N-(4-bromobutyl)-4-chlorothiophene-2-sulfonamide
CID 106846697
N-(3-phenoxypropyl)thiophene-2-sulfonamide
CID 47122008
5-methyl-N-(2-phenoxyethyl)thiophene-2-sulfonamide
CID 30867028
N-[(2-aminophenyl)methyl]-5-bromo-4-chlorothiophene-2-sulfonamide
CID 80578169
(2S)-4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934085
5-bromo-4-chloro-N-[2-(3-methylphenyl)ethyl]thiophene-2-sulfonamide
CID 80579950
5-bromo-4-chloro-N-pent-3-ynylthiophene-2-sulfonamide
CID 116645089
5-bromo-4-chloro-N-(3-ethoxyphenyl)thiophene-2-sulfonamide
CID 80578716
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide
CID 81090482
5-bromo-4-chloro-N-[(1S)-1-phenylethyl]thiophene-2-sulfonamide
CID 114010398
5-bromo-4-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]thiophene-2-sulfonamide
CID 103293302

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide (CID 80578862) is 5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide is O=S(=O)(NCCCOc1ccccc1)c1cc(Cl)c(Br)s1.
What is the InChIKey of 5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide?
The InChIKey is ZGAPHBCNFDFGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO3S2/c14-13-11(15)9-12(20-13)21(17,18)16-7-4-8-19-10-5-2-1-3-6-10/h1-3,5-6,9,16H,4,7-8H2.
What are the key properties of 5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide?
5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide has a molecular weight of 410.74 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-N-(3-phenoxypropyl)thiophene-2-sulfonamide is sourced from PubChem (CID 80578862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).