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

C13H21BrN2O2S2 — CID 8844128

IUPAC5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide
SMILESCC1CCN(CCCNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H21BrN2O2S2/c1-11-5-9-16(10-6-11)8-2-7-15-20(17,18)13-4-3-12(14)19-13/h3-4,11,15H,2,5-10H2,1H3
InChIKeyMSMWTGSVNGZJTD-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.91
Rot. Bonds6

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

5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide (PubChem CID 8844128) has the molecular formula C13H21BrN2O2S2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide
PubChem CID8844128
Molecular FormulaC13H21BrN2O2S2
Molecular Weight381.36 g/mol
Exact Mass380.02
IUPAC Name5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide
SMILESCC1CCN(CCCNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H21BrN2O2S2/c1-11-5-9-16(10-6-11)8-2-7-15-20(17,18)13-4-3-12(14)19-13/h3-4,11,15H,2,5-10H2,1H3
InChIKeyMSMWTGSVNGZJTD-UHFFFAOYSA-N
XLogP2.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide (CID 8844128) is 5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide is CC1CCN(CCCNS(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide?
The InChIKey is MSMWTGSVNGZJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S2/c1-11-5-9-16(10-6-11)8-2-7-15-20(17,18)13-4-3-12(14)19-13/h3-4,11,15H,2,5-10H2,1H3.
What are the key properties of 5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide?
5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide has a molecular weight of 381.36 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 8844128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).