4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide

C13H20Br2N2O2S2 — CID 4082147

IUPAC4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide
SMILESCC1CCN(CCCNS(=O)(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C13H20Br2N2O2S2/c1-10-3-7-17(8-4-10)6-2-5-16-21(18,19)12-9-11(14)13(15)20-12/h9-10,16H,2-8H2,1H3
InChIKeyXGBTYAZMWYZJPE-UHFFFAOYSA-N
MW460.26 g/mol
LogP3.67
Rot. Bonds6

About 4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide

4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide (PubChem CID 4082147) has the molecular formula C13H20Br2N2O2S2 and a molecular weight of 460.26 g/mol. Its IUPAC name is 4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide
PubChem CID4082147
Molecular FormulaC13H20Br2N2O2S2
Molecular Weight460.26 g/mol
Exact Mass457.93
IUPAC Name4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide
SMILESCC1CCN(CCCNS(=O)(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C13H20Br2N2O2S2/c1-10-3-7-17(8-4-10)6-2-5-16-21(18,19)12-9-11(14)13(15)20-12/h9-10,16H,2-8H2,1H3
InChIKeyXGBTYAZMWYZJPE-UHFFFAOYSA-N
XLogP3.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.26
LogP ≤ 53.67
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

1-[(5-Bromo-2-thiophenyl)sulfonyl]-3-methylpiperidine
CID 3242720
4,5-dibromo-N-methyl-N-[(2R)-4-(4-methylpiperidin-1-yl)butan-2-yl]thiophene-2-sulfonamide
CID 10767321
1-[(5-Bromo-2-thienyl)sulfonyl]-4-methylpiperidine
CID 893468
1-(4,5-Dibromothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 45488382
3,7-Diazabicyclo(3.3.1)nonane, 3-butyl-7-((4,5-dibromo-2-thienyl)sulfonyl)-9,9-dimethyl-
CID 3078262
1-(4,5-Dibromothiophen-2-yl)sulfonyl-4-propylpiperazine
CID 4076966
4,5-dibromo-N-[3-(4-ethylpiperazin-1-yl)propyl]thiophene-2-sulfonamide
CID 4082149
1-[(5-Bromothiophen-2-YL)sulfonyl]-4-[(piperidin-1-YL)methyl]piperidine
CID 46287316
1-[(5-Bromothiophen-2-YL)sulfonyl]-4-[(4-methylpiperidin-1-YL)methyl]piperidine
CID 46287353
1-[[1-(5-Bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
CID 46287408
5-bromo-N-{[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl}thiophene-2-sulfonamide
CID 137966522
1-[(5-Bromothiophen-2-yl)sulfonyl]-4-(fluoromethyl)piperidine
CID 155976729

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide?
The IUPAC name of 4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide (CID 4082147) is 4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide?
The canonical SMILES for 4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide is CC1CCN(CCCNS(=O)(=O)c2cc(Br)c(Br)s2)CC1.
What is the InChIKey of 4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide?
The InChIKey is XGBTYAZMWYZJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Br2N2O2S2/c1-10-3-7-17(8-4-10)6-2-5-16-21(18,19)12-9-11(14)13(15)20-12/h9-10,16H,2-8H2,1H3.
What are the key properties of 4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide?
4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide has a molecular weight of 460.26 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 4082147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).