4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide

C30H23ClF2N2O5S — CID 22275492

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCCOC(c1ccccc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H23ClF2N2O5S/c31-21-11-14-23(15-12-21)41(38,39)35(27-19-22(32)13-16-26(27)33)30(20-7-2-1-3-8-20)40-18-6-17-34-28(36)24-9-4-5-10-25(24)29(34)37/h1-5,7-16,19,30H,6,17-18H2
InChIKeyHACHGGHULGDERP-UHFFFAOYSA-N
MW597.04 g/mol
LogP6.22
Rot. Bonds10

About 4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide (PubChem CID 22275492) has the molecular formula C30H23ClF2N2O5S and a molecular weight of 597.04 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide
PubChem CID22275492
Molecular FormulaC30H23ClF2N2O5S
Molecular Weight597.04 g/mol
Exact Mass596.10
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCCOC(c1ccccc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H23ClF2N2O5S/c31-21-11-14-23(15-12-21)41(38,39)35(27-19-22(32)13-16-26(27)33)30(20-7-2-1-3-8-20)40-18-6-17-34-28(36)24-9-4-5-10-25(24)29(34)37/h1-5,7-16,19,30H,6,17-18H2
InChIKeyHACHGGHULGDERP-UHFFFAOYSA-N
XLogP6.22
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.04
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)-4-(dimethylsulfamoyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]benzamide
CID 2247556
[(2S)-2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)-2-phenylethyl] pyridine-4-carboxylate
CID 141028076
4-chloro-N-(2,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 57031982
4-chloro-N-(2,5-difluorophenyl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 22275591
2-[4-(2-chloro-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112787288
4-chloro-N-(2,5-difluorophenyl)-N-[(2R)-5-methylsulfinylpentan-2-yl]benzenesulfonamide
CID 23401714
(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)-N-(3,3-diphenylpropyl)propanamide;methane
CID 158926383
4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 31437953
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-N-methylacetamide
CID 22275232
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide
CID 22275659
2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione
CID 8869917
N-(4-aminobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22276002

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide (CID 22275492) is 4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide is O=C1c2ccccc2C(=O)N1CCCOC(c1ccccc1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide?
The InChIKey is HACHGGHULGDERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF2N2O5S/c31-21-11-14-23(15-12-21)41(38,39)35(27-19-22(32)13-16-26(27)33)30(20-7-2-1-3-8-20)40-18-6-17-34-28(36)24-9-4-5-10-25(24)29(34)37/h1-5,7-16,19,30H,6,17-18H2.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide has a molecular weight of 597.04 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)propoxy-phenylmethyl]benzenesulfonamide is sourced from PubChem (CID 22275492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).