4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide

C19H21BrF2N2O2S — CID 67071258

IUPAC4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
SMILESCCCN1CC[C@@H](c2ccc(NS(=O)(=O)c3cc(F)c(Br)cc3F)cc2)C1
InChIInChI=1S/C19H21BrF2N2O2S/c1-2-8-24-9-7-14(12-24)13-3-5-15(6-4-13)23-27(25,26)19-11-17(21)16(20)10-18(19)22/h3-6,10-11,14,23H,2,7-9,12H2,1H3/t14-/m1/s1
InChIKeyDZRRGTRASWHPIM-CQSZACIVSA-N
MW459.36 g/mol
LogP4.73
Rot. Bonds6

About 4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide

4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide (PubChem CID 67071258) has the molecular formula C19H21BrF2N2O2S and a molecular weight of 459.36 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
PubChem CID67071258
Molecular FormulaC19H21BrF2N2O2S
Molecular Weight459.36 g/mol
Exact Mass458.05
IUPAC Name4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
SMILESCCCN1CC[C@@H](c2ccc(NS(=O)(=O)c3cc(F)c(Br)cc3F)cc2)C1
InChIInChI=1S/C19H21BrF2N2O2S/c1-2-8-24-9-7-14(12-24)13-3-5-15(6-4-13)23-27(25,26)19-11-17(21)16(20)10-18(19)22/h3-6,10-11,14,23H,2,7-9,12H2,1H3/t14-/m1/s1
InChIKeyDZRRGTRASWHPIM-CQSZACIVSA-N
XLogP4.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide (CID 67071258) is 4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide is CCCN1CC[C@@H](c2ccc(NS(=O)(=O)c3cc(F)c(Br)cc3F)cc2)C1.
What is the InChIKey of 4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide?
The InChIKey is DZRRGTRASWHPIM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21BrF2N2O2S/c1-2-8-24-9-7-14(12-24)13-3-5-15(6-4-13)23-27(25,26)19-11-17(21)16(20)10-18(19)22/h3-6,10-11,14,23H,2,7-9,12H2,1H3/t14-/m1/s1.
What are the key properties of 4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide?
4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide has a molecular weight of 459.36 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 67071258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).