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

C16H25BrN2O2S — CID 52936640

IUPAC3-bromo-N-[5-[(3S)-3-methylpyrrolidin-1-yl]pentyl]benzenesulfonamide
SMILESC[C@H]1CCN(CCCCCNS(=O)(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H25BrN2O2S/c1-14-8-11-19(13-14)10-4-2-3-9-18-22(20,21)16-7-5-6-15(17)12-16/h5-7,12,14,18H,2-4,8-11,13H2,1H3/t14-/m0/s1
InChIKeyPEXRWJIEOPHIRL-AWEZNQCLSA-N
MW389.36 g/mol
LogP3.24
Rot. Bonds8

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

3-bromo-N-[5-[(3S)-3-methylpyrrolidin-1-yl]pentyl]benzenesulfonamide (PubChem CID 52936640) has the molecular formula C16H25BrN2O2S and a molecular weight of 389.36 g/mol. Its IUPAC name is 3-bromo-N-[5-[(3S)-3-methylpyrrolidin-1-yl]pentyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[5-[(3S)-3-methylpyrrolidin-1-yl]pentyl]benzenesulfonamide
PubChem CID52936640
Molecular FormulaC16H25BrN2O2S
Molecular Weight389.36 g/mol
Exact Mass388.08
IUPAC Name3-bromo-N-[5-[(3S)-3-methylpyrrolidin-1-yl]pentyl]benzenesulfonamide
SMILESC[C@H]1CCN(CCCCCNS(=O)(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H25BrN2O2S/c1-14-8-11-19(13-14)10-4-2-3-9-18-22(20,21)16-7-5-6-15(17)12-16/h5-7,12,14,18H,2-4,8-11,13H2,1H3/t14-/m0/s1
InChIKeyPEXRWJIEOPHIRL-AWEZNQCLSA-N
XLogP3.24
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 ≤ 53.24
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-[(3S)-3-methylpyrrolidin-1-yl]pentyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[5-[(3S)-3-methylpyrrolidin-1-yl]pentyl]benzenesulfonamide (CID 52936640) is 3-bromo-N-[5-[(3S)-3-methylpyrrolidin-1-yl]pentyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[5-[(3S)-3-methylpyrrolidin-1-yl]pentyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[5-[(3S)-3-methylpyrrolidin-1-yl]pentyl]benzenesulfonamide is C[C@H]1CCN(CCCCCNS(=O)(=O)c2cccc(Br)c2)C1.
What is the InChIKey of 3-bromo-N-[5-[(3S)-3-methylpyrrolidin-1-yl]pentyl]benzenesulfonamide?
The InChIKey is PEXRWJIEOPHIRL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25BrN2O2S/c1-14-8-11-19(13-14)10-4-2-3-9-18-22(20,21)16-7-5-6-15(17)12-16/h5-7,12,14,18H,2-4,8-11,13H2,1H3/t14-/m0/s1.
What are the key properties of 3-bromo-N-[5-[(3S)-3-methylpyrrolidin-1-yl]pentyl]benzenesulfonamide?
3-bromo-N-[5-[(3S)-3-methylpyrrolidin-1-yl]pentyl]benzenesulfonamide has a molecular weight of 389.36 g/mol, XLogP of 3.24, 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-[(3S)-3-methylpyrrolidin-1-yl]pentyl]benzenesulfonamide is sourced from PubChem (CID 52936640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).