N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide

C28H24ClF2NO5S2 — CID 22275678

IUPACN-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
SMILESO=S(=O)(CCCOc1ccccc1CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C28H24ClF2NO5S2/c29-22-11-14-25(15-12-22)39(35,36)32(27-19-23(30)13-16-26(27)31)20-21-7-4-5-10-28(21)37-17-6-18-38(33,34)24-8-2-1-3-9-24/h1-5,7-16,19H,6,17-18,20H2
InChIKeyGPRJUDPBXGYPNH-UHFFFAOYSA-N
MW592.09 g/mol
LogP6.26
Rot. Bonds11

About N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide

N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide (PubChem CID 22275678) has the molecular formula C28H24ClF2NO5S2 and a molecular weight of 592.09 g/mol. Its IUPAC name is N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
PubChem CID22275678
Molecular FormulaC28H24ClF2NO5S2
Molecular Weight592.09 g/mol
Exact Mass591.08
IUPAC NameN-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
SMILESO=S(=O)(CCCOc1ccccc1CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C28H24ClF2NO5S2/c29-22-11-14-25(15-12-22)39(35,36)32(27-19-23(30)13-16-26(27)31)20-21-7-4-5-10-28(21)37-17-6-18-38(33,34)24-8-2-1-3-9-24/h1-5,7-16,19H,6,17-18,20H2
InChIKeyGPRJUDPBXGYPNH-UHFFFAOYSA-N
XLogP6.26
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.09
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide
CID 22276252
4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide
CID 22276214
4-chloro-N-[[2-(5-fluoropentoxy)phenyl]methyl]-N-phenylbenzenesulfonamide
CID 141028084
4-chloro-N-[[2-[3-(4-oxopiperidin-1-yl)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide
CID 22275371
4-chloro-N-[[2-[3-(cyclohexylamino)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide
CID 23401883
4-chloro-N-(2,5-difluorophenyl)-N-[[2-(3-imidazol-1-ylpropoxy)-6-methoxyphenyl]methyl]benzenesulfonamide;hydrochloride
CID 22275873
N-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 42841577
4-[3-[2-[(N-(4-chlorophenyl)sulfonylanilino)methyl]phenoxy]propyl]piperazine-1-carboxylic acid
CID 70123511
4-chloro-N-phenyl-N-[[2-(2-piperidin-2-ylethoxy)phenyl]methyl]benzenesulfonamide
CID 22275720
1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea
CID 22275897
N-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)benzenesulfonamide
CID 46152488
N-(3-chlorophenyl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 46152460

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide?
The IUPAC name of N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide (CID 22275678) is N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide.
What is the SMILES notation for N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide?
The canonical SMILES for N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide is O=S(=O)(CCCOc1ccccc1CN(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide?
The InChIKey is GPRJUDPBXGYPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2NO5S2/c29-22-11-14-25(15-12-22)39(35,36)32(27-19-23(30)13-16-26(27)31)20-21-7-4-5-10-28(21)37-17-6-18-38(33,34)24-8-2-1-3-9-24/h1-5,7-16,19H,6,17-18,20H2.
What are the key properties of N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide?
N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide has a molecular weight of 592.09 g/mol, XLogP of 6.26, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-(benzenesulfonyl)propoxy]phenyl]methyl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide is sourced from PubChem (CID 22275678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).