1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea

C26H28ClF2N3O4S — CID 22275897

IUPAC1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea
SMILESCC(c1ccccc1OCCCCN(C)C(N)=O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClF2N3O4S/c1-18(22-7-3-4-8-25(22)36-16-6-5-15-31(2)26(30)33)32(24-17-20(28)11-14-23(24)29)37(34,35)21-12-9-19(27)10-13-21/h3-4,7-14,17-18H,5-6,15-16H2,1-2H3,(H2,30,33)
InChIKeyPHQLXPZGVKYAHO-UHFFFAOYSA-N
MW552.04 g/mol
LogP5.74
Rot. Bonds11

About 1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea

1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea (PubChem CID 22275897) has the molecular formula C26H28ClF2N3O4S and a molecular weight of 552.04 g/mol. Its IUPAC name is 1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea.

Molecular Properties

Compound Name1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea
PubChem CID22275897
Molecular FormulaC26H28ClF2N3O4S
Molecular Weight552.04 g/mol
Exact Mass551.15
IUPAC Name1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea
SMILESCC(c1ccccc1OCCCCN(C)C(N)=O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClF2N3O4S/c1-18(22-7-3-4-8-25(22)36-16-6-5-15-31(2)26(30)33)32(24-17-20(28)11-14-23(24)29)37(34,35)21-12-9-19(27)10-13-21/h3-4,7-14,17-18H,5-6,15-16H2,1-2H3,(H2,30,33)
InChIKeyPHQLXPZGVKYAHO-UHFFFAOYSA-N
XLogP5.74
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.04
LogP ≤ 55.74
H-Bond Donors ≤ 51
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]-3,5-difluoro-N-methylbenzamide
CID 22275392
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-3-methoxy-N-methylbenzamide
CID 22275342
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
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
4-chloro-N-(2,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 57031982

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea?
The IUPAC name of 1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea (CID 22275897) is 1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea.
What is the SMILES notation for 1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea?
The canonical SMILES for 1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea is CC(c1ccccc1OCCCCN(C)C(N)=O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea?
The InChIKey is PHQLXPZGVKYAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N3O4S/c1-18(22-7-3-4-8-25(22)36-16-6-5-15-31(2)26(30)33)32(24-17-20(28)11-14-23(24)29)37(34,35)21-12-9-19(27)10-13-21/h3-4,7-14,17-18H,5-6,15-16H2,1-2H3,(H2,30,33).
What are the key properties of 1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea?
1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea has a molecular weight of 552.04 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea is sourced from PubChem (CID 22275897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).