N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide

C30H25ClF2N4O8S — CID 22275429

IUPACN-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide
SMILESCC(c1ccccc1OCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H25ClF2N4O8S/c1-19(35(28-17-22(32)9-12-27(28)33)46(43,44)25-10-7-21(31)8-11-25)26-5-2-3-6-29(26)45-14-4-13-34-30(38)20-15-23(36(39)40)18-24(16-20)37(41)42/h2-3,5-12,15-19H,4,13-14H2,1H3,(H,34,38)
InChIKeyGIIHCFXIOWQTRY-UHFFFAOYSA-N
MW675.07 g/mol
LogP6.59
Rot. Bonds13

About N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide

N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide (PubChem CID 22275429) has the molecular formula C30H25ClF2N4O8S and a molecular weight of 675.07 g/mol. Its IUPAC name is N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide
PubChem CID22275429
Molecular FormulaC30H25ClF2N4O8S
Molecular Weight675.07 g/mol
Exact Mass674.10
IUPAC NameN-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide
SMILESCC(c1ccccc1OCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H25ClF2N4O8S/c1-19(35(28-17-22(32)9-12-27(28)33)46(43,44)25-10-7-21(31)8-11-25)26-5-2-3-6-29(26)45-14-4-13-34-30(38)20-15-23(36(39)40)18-24(16-20)37(41)42/h2-3,5-12,15-19H,4,13-14H2,1H3,(H,34,38)
InChIKeyGIIHCFXIOWQTRY-UHFFFAOYSA-N
XLogP6.59
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.07
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,5-difluorobenzamide
CID 22275386
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide
CID 22275659
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-difluoro-N-methylbenzamide
CID 22275392
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-N-methylacetamide
CID 22275232
1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea
CID 22275897
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide
CID 22275342
[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]methyl N-(2-methoxyethyl)carbamate
CID 159598782
ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate
CID 24517769
N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane
CID 158874069
1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 3710842
4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide
CID 56981587
4-chloro-N-(2,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 57031982

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide (CID 22275429) is N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide is CC(c1ccccc1OCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide?
The InChIKey is GIIHCFXIOWQTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF2N4O8S/c1-19(35(28-17-22(32)9-12-27(28)33)46(43,44)25-10-7-21(31)8-11-25)26-5-2-3-6-29(26)45-14-4-13-34-30(38)20-15-23(36(39)40)18-24(16-20)37(41)42/h2-3,5-12,15-19H,4,13-14H2,1H3,(H,34,38).
What are the key properties of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide?
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide has a molecular weight of 675.07 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 22275429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).