N-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide

C30H37FN2O3S — CID 53321940

IUPACN-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
SMILESCCCCNCc1ccc(-c2ccc(F)c(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C30H37FN2O3S/c1-3-4-19-32-21-23-9-11-24(12-10-23)25-13-18-30(31)26(20-25)22-33(27-7-5-6-8-27)37(34,35)29-16-14-28(36-2)15-17-29/h9-18,20,27,32H,3-8,19,21-22H2,1-2H3
InChIKeyLXQJRVOUTZFLSN-UHFFFAOYSA-N
MW524.70 g/mol
LogP6.52
Rot. Bonds12

About N-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide

N-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide (PubChem CID 53321940) has the molecular formula C30H37FN2O3S and a molecular weight of 524.70 g/mol. Its IUPAC name is N-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
PubChem CID53321940
Molecular FormulaC30H37FN2O3S
Molecular Weight524.70 g/mol
Exact Mass524.25
IUPAC NameN-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
SMILESCCCCNCc1ccc(-c2ccc(F)c(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C30H37FN2O3S/c1-3-4-19-32-21-23-9-11-24(12-10-23)25-13-18-30(31)26(20-25)22-33(27-7-5-6-8-27)37(34,35)29-16-14-28(36-2)15-17-29/h9-18,20,27,32H,3-8,19,21-22H2,1-2H3
InChIKeyLXQJRVOUTZFLSN-UHFFFAOYSA-N
XLogP6.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide (CID 53321940) is N-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide is CCCCNCc1ccc(-c2ccc(F)c(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)c2)cc1.
What is the InChIKey of N-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
The InChIKey is LXQJRVOUTZFLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O3S/c1-3-4-19-32-21-23-9-11-24(12-10-23)25-13-18-30(31)26(20-25)22-33(27-7-5-6-8-27)37(34,35)29-16-14-28(36-2)15-17-29/h9-18,20,27,32H,3-8,19,21-22H2,1-2H3.
What are the key properties of N-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
N-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide has a molecular weight of 524.70 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide is sourced from PubChem (CID 53321940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).