N-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide

C30H37FN2O3S — CID 53324623

IUPACN-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
SMILESCCCCNCc1ccc(-c2cc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)ccc2F)cc1
InChIInChI=1S/C30H37FN2O3S/c1-3-4-19-32-21-23-9-12-25(13-10-23)29-20-24(11-18-30(29)31)22-33(26-7-5-6-8-26)37(34,35)28-16-14-27(36-2)15-17-28/h9-18,20,26,32H,3-8,19,21-22H2,1-2H3
InChIKeyQCJJHPGAMUPDQY-UHFFFAOYSA-N
MW524.70 g/mol
LogP6.52
Rot. Bonds12

About N-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide

N-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide (PubChem CID 53324623) has the molecular formula C30H37FN2O3S and a molecular weight of 524.70 g/mol. Its IUPAC name is N-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
PubChem CID53324623
Molecular FormulaC30H37FN2O3S
Molecular Weight524.70 g/mol
Exact Mass524.25
IUPAC NameN-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
SMILESCCCCNCc1ccc(-c2cc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)ccc2F)cc1
InChIInChI=1S/C30H37FN2O3S/c1-3-4-19-32-21-23-9-12-25(13-10-23)29-20-24(11-18-30(29)31)22-33(26-7-5-6-8-26)37(34,35)28-16-14-27(36-2)15-17-28/h9-18,20,26,32H,3-8,19,21-22H2,1-2H3
InChIKeyQCJJHPGAMUPDQY-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'}

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Related Compounds

4-methoxy-N-((1R,2R)-2-(1-(naphthalen-1-yl)ethylamino)cyclohexyl)benzenesulfonamide hydrochloride
CID 44415153
N-[(4-Methylphenyl)methyl]-2-[N-(2-phenylethyl)4-methoxybenzenesulfonamido]acetamide
CID 1359124
N-{[1-(4-ethylbenzyl)-3-piperidinyl]methyl}-4-methoxybenzenesulfonamide
CID 16189552
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
CID 16812940
N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
CID 53316699
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
CID 53317566
N-[2-(azepan-1-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide
CID 49862691
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-[[1-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 24793901
N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 11849439
N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 45263431
4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
CID 45263432

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide (CID 53324623) is N-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide is CCCCNCc1ccc(-c2cc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)ccc2F)cc1.
What is the InChIKey of N-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
The InChIKey is QCJJHPGAMUPDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O3S/c1-3-4-19-32-21-23-9-12-25(13-10-23)29-20-24(11-18-30(29)31)22-33(26-7-5-6-8-26)37(34,35)28-16-14-27(36-2)15-17-28/h9-18,20,26,32H,3-8,19,21-22H2,1-2H3.
What are the key properties of N-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
N-[[3-[4-(butylaminomethyl)phenyl]-4-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-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide is sourced from PubChem (CID 53324623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).