4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide

C27H29BrF2N2O3S — CID 22276214

IUPAC4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Br)cc1)N(Cc1ccccc1OCCCN1CCCCC1)c1cc(F)ccc1F
InChIInChI=1S/C27H29BrF2N2O3S/c28-22-9-12-24(13-10-22)36(33,34)32(26-19-23(29)11-14-25(26)30)20-21-7-2-3-8-27(21)35-18-6-17-31-15-4-1-5-16-31/h2-3,7-14,19H,1,4-6,15-18,20H2
InChIKeyBFFJSTGKJUZWHE-UHFFFAOYSA-N
MW579.51 g/mol
LogP6.38
Rot. Bonds10

About 4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide

4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide (PubChem CID 22276214) has the molecular formula C27H29BrF2N2O3S and a molecular weight of 579.51 g/mol. Its IUPAC name is 4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide
PubChem CID22276214
Molecular FormulaC27H29BrF2N2O3S
Molecular Weight579.51 g/mol
Exact Mass578.11
IUPAC Name4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Br)cc1)N(Cc1ccccc1OCCCN1CCCCC1)c1cc(F)ccc1F
InChIInChI=1S/C27H29BrF2N2O3S/c28-22-9-12-24(13-10-22)36(33,34)32(26-19-23(29)11-14-25(26)30)20-21-7-2-3-8-27(21)35-18-6-17-31-15-4-1-5-16-31/h2-3,7-14,19H,1,4-6,15-18,20H2
InChIKeyBFFJSTGKJUZWHE-UHFFFAOYSA-N
XLogP6.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.51
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 22275678
4-chloro-N-[[2-[3-(4-oxopiperidin-1-yl)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide
CID 22275371
4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid
CID 70123511
N-(2,5-dichlorophenyl)-1-phenyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]methanesulfonamide;hydrochloride
CID 22275065
N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide
CID 22276252
(E)-N-(2,5-dichlorophenyl)-2-phenyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]ethenesulfonamide
CID 22276133
N-(4-bromophenyl)-4-chloro-N-(3-piperidin-1-ylpropoxy)benzenesulfonamide;hydrochloride
CID 87994016
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
4-chloro-N-(2,5-difluorophenyl)-N-[[2-(3-imidazol-1-ylpropoxy)-6-methoxyphenyl]methyl]benzenesulfonamide;hydrochloride
CID 22275873
1-[2-(3-piperidin-1-ylpropoxy)phenyl]propan-2-one
CID 142037946

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide (CID 22276214) is 4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide is O=S(=O)(c1ccc(Br)cc1)N(Cc1ccccc1OCCCN1CCCCC1)c1cc(F)ccc1F.
What is the InChIKey of 4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide?
The InChIKey is BFFJSTGKJUZWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrF2N2O3S/c28-22-9-12-24(13-10-22)36(33,34)32(26-19-23(29)11-14-25(26)30)20-21-7-2-3-8-27(21)35-18-6-17-31-15-4-1-5-16-31/h2-3,7-14,19H,1,4-6,15-18,20H2.
What are the key properties of 4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide?
4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide has a molecular weight of 579.51 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 22276214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).