3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide

C16H25BrN2O2S — CID 52936639

IUPAC3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide
SMILESCC1CCCN1CCCCCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C16H25BrN2O2S/c1-14-7-6-12-19(14)11-4-2-3-10-18-22(20,21)16-9-5-8-15(17)13-16/h5,8-9,13-14,18H,2-4,6-7,10-12H2,1H3
InChIKeyQWFHKPZFMSWJED-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.38
Rot. Bonds8

About 3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide

3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide (PubChem CID 52936639) has the molecular formula C16H25BrN2O2S and a molecular weight of 389.36 g/mol. Its IUPAC name is 3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide
PubChem CID52936639
Molecular FormulaC16H25BrN2O2S
Molecular Weight389.36 g/mol
Exact Mass388.08
IUPAC Name3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide
SMILESCC1CCCN1CCCCCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C16H25BrN2O2S/c1-14-7-6-12-19(14)11-4-2-3-10-18-22(20,21)16-9-5-8-15(17)13-16/h5,8-9,13-14,18H,2-4,6-7,10-12H2,1H3
InChIKeyQWFHKPZFMSWJED-UHFFFAOYSA-N
XLogP3.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide (CID 52936639) is 3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide is CC1CCCN1CCCCCNS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide?
The InChIKey is QWFHKPZFMSWJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2S/c1-14-7-6-12-19(14)11-4-2-3-10-18-22(20,21)16-9-5-8-15(17)13-16/h5,8-9,13-14,18H,2-4,6-7,10-12H2,1H3.
What are the key properties of 3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide?
3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide has a molecular weight of 389.36 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-(2-methylpyrrolidin-1-yl)pentyl]benzenesulfonamide is sourced from PubChem (CID 52936639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).