1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide

C26H29FN2O4S2 — CID 3150745

IUPAC1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1
InChIInChI=1S/C26H29FN2O4S2/c1-28(19-21-7-3-2-4-8-21)34(30,31)25-15-17-26(18-16-25)35(32,33)29(24-9-5-6-10-24)20-22-11-13-23(27)14-12-22/h2-4,7-8,11-18,24H,5-6,9-10,19-20H2,1H3
InChIKeyPJLQUAVGANWJHZ-UHFFFAOYSA-N
MW516.66 g/mol
LogP4.78
Rot. Bonds9

About 1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide

1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide (PubChem CID 3150745) has the molecular formula C26H29FN2O4S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide
PubChem CID3150745
Molecular FormulaC26H29FN2O4S2
Molecular Weight516.66 g/mol
Exact Mass516.16
IUPAC Name1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1
InChIInChI=1S/C26H29FN2O4S2/c1-28(19-21-7-3-2-4-8-21)34(30,31)25-15-17-26(18-16-25)35(32,33)29(24-9-5-6-10-24)20-22-11-13-23(27)14-12-22/h2-4,7-8,11-18,24H,5-6,9-10,19-20H2,1H3
InChIKeyPJLQUAVGANWJHZ-UHFFFAOYSA-N
XLogP4.78
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Cyclotriazadisulfonamide
CID 466371
N-benzyl-N-ethyl-4-fluorobenzenesulfonamide
CID 668993
2-(4-Fluorophenyl)-1-tosylpyrrolidine
CID 17950211
N-Benzyl-N-isopropyl-4-methyl-benzenesulfonamide
CID 668963
N-benzyl-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 2813021
(2S)-2-(4-Fluorophenyl)-1-(4-methylbenzene-1-sulfonyl)pyrrolidine
CID 32681978
N-benzyl-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 71720085
N-benzyl-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 779504
Cyclotriazadisulfonamide Hydrochloride
CID 11273555
9-Benzyl-1-(4-fluorophenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 127027888
N-Benzyl-4-(piperidine-1-sulfonyl)-benzenesulfonamide
CID 653040
N-Benzyl-4-(2,6-dimethyl-piperidine-1-sulfonyl)-benzenesulfonamide
CID 3226868

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide (CID 3150745) is 1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CCCC2)cc1.
What is the InChIKey of 1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide?
The InChIKey is PJLQUAVGANWJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S2/c1-28(19-21-7-3-2-4-8-21)34(30,31)25-15-17-26(18-16-25)35(32,33)29(24-9-5-6-10-24)20-22-11-13-23(27)14-12-22/h2-4,7-8,11-18,24H,5-6,9-10,19-20H2,1H3.
What are the key properties of 1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide?
1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide has a molecular weight of 516.66 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-N-cyclopentyl-4-N-[(4-fluorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide is sourced from PubChem (CID 3150745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).