4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide

C19H25FN2O4S2 — CID 25472305

IUPAC4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide
SMILESCCCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C19H25FN2O4S2/c1-3-4-5-14-22(15-16-6-8-17(20)9-7-16)28(25,26)19-12-10-18(11-13-19)27(23,24)21-2/h6-13,21H,3-5,14-15H2,1-2H3
InChIKeyKUBRUEANSLZBAS-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.11
Rot. Bonds10

About 4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide

4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide (PubChem CID 25472305) has the molecular formula C19H25FN2O4S2 and a molecular weight of 428.55 g/mol. Its IUPAC name is 4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide
PubChem CID25472305
Molecular FormulaC19H25FN2O4S2
Molecular Weight428.55 g/mol
Exact Mass428.12
IUPAC Name4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide
SMILESCCCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C19H25FN2O4S2/c1-3-4-5-14-22(15-16-6-8-17(20)9-7-16)28(25,26)19-12-10-18(11-13-19)27(23,24)21-2/h6-13,21H,3-5,14-15H2,1-2H3
InChIKeyKUBRUEANSLZBAS-UHFFFAOYSA-N
XLogP3.11
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.11
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

4-fluoro-N,N-dihexylbenzenesulfonamide
CID 3650162
2-bromo-N-[(4-fluorophenyl)methyl]-5-methylsulfonyl-N-pentylbenzenesulfonamide
CID 60568267
1-N-cyclopropyl-4-N,4-N-bis[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1176403
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-5-(methylsulfamoyl)phenyl]acetamide
CID 100793293
N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-4-propan-2-ylbenzenesulfonamide
CID 71583832
N-ethyl-4-fluoro-N-propylbenzenesulfonamide
CID 43414951
1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide
CID 1176404
N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide
CID 59350324
4-(dibutylsulfamoyl)-N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 16917575
N-[3-(diethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide
CID 102992728
N-butyl-2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-methylacetamide
CID 32905345
ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate
CID 46371362

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide?
The IUPAC name of 4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide (CID 25472305) is 4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide is CCCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC)cc1.
What is the InChIKey of 4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide?
The InChIKey is KUBRUEANSLZBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O4S2/c1-3-4-5-14-22(15-16-6-8-17(20)9-7-16)28(25,26)19-12-10-18(11-13-19)27(23,24)21-2/h6-13,21H,3-5,14-15H2,1-2H3.
What are the key properties of 4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide?
4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide has a molecular weight of 428.55 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide is sourced from PubChem (CID 25472305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).