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

C31H27ClF4N2O4S — CID 22275392

IUPACN-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-difluoro-N-methylbenzamide
SMILESCC(c1ccccc1OCCCN(C)C(=O)c1cc(F)cc(F)c1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H27ClF4N2O4S/c1-20(38(29-19-23(33)10-13-28(29)36)43(40,41)26-11-8-22(32)9-12-26)27-6-3-4-7-30(27)42-15-5-14-37(2)31(39)21-16-24(34)18-25(35)17-21/h3-4,6-13,16-20H,5,14-15H2,1-2H3
InChIKeyQFFYPTGYXWPIJD-UHFFFAOYSA-N
MW635.08 g/mol
LogP7.39
Rot. Bonds11

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

N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-difluoro-N-methylbenzamide (PubChem CID 22275392) has the molecular formula C31H27ClF4N2O4S and a molecular weight of 635.08 g/mol. Its IUPAC name is N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-difluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-difluoro-N-methylbenzamide
PubChem CID22275392
Molecular FormulaC31H27ClF4N2O4S
Molecular Weight635.08 g/mol
Exact Mass634.13
IUPAC NameN-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-difluoro-N-methylbenzamide
SMILESCC(c1ccccc1OCCCN(C)C(=O)c1cc(F)cc(F)c1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H27ClF4N2O4S/c1-20(38(29-19-23(33)10-13-28(29)36)43(40,41)26-11-8-22(32)9-12-26)27-6-3-4-7-30(27)42-15-5-14-37(2)31(39)21-16-24(34)18-25(35)17-21/h3-4,6-13,16-20H,5,14-15H2,1-2H3
InChIKeyQFFYPTGYXWPIJD-UHFFFAOYSA-N
XLogP7.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.08
LogP ≤ 57.39
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-[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]-3-methoxy-N-methylbenzamide
CID 22275342
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]-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-dinitrobenzamide
CID 22275429
[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]methyl N-(2-methoxyethyl)carbamate
CID 159598782
N-[3-[2-[(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)methyl]phenoxy]propyl]-2-methoxy-N-methylbenzamide
CID 22276252
4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide
CID 56981587
4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid
CID 23401859
4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-(5-fluoro-2-propylphenyl)ethyl]benzenesulfonamide
CID 173210185
4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide
CID 23401919

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-difluoro-N-methylbenzamide?
The IUPAC name of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-difluoro-N-methylbenzamide (CID 22275392) is N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-difluoro-N-methylbenzamide.
What is the SMILES notation for N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-difluoro-N-methylbenzamide?
The canonical SMILES for N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-difluoro-N-methylbenzamide is CC(c1ccccc1OCCCN(C)C(=O)c1cc(F)cc(F)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-difluoro-N-methylbenzamide?
The InChIKey is QFFYPTGYXWPIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF4N2O4S/c1-20(38(29-19-23(33)10-13-28(29)36)43(40,41)26-11-8-22(32)9-12-26)27-6-3-4-7-30(27)42-15-5-14-37(2)31(39)21-16-24(34)18-25(35)17-21/h3-4,6-13,16-20H,5,14-15H2,1-2H3.
What are the key properties of N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-difluoro-N-methylbenzamide?
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3,5-difluoro-N-methylbenzamide has a molecular weight of 635.08 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 4 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-difluoro-N-methylbenzamide is sourced from PubChem (CID 22275392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).