N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide

C28H36N2O3S2 — CID 53316699

IUPACN-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
SMILESCCCCNCc1ccc(-c2csc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C28H36N2O3S2/c1-3-4-17-29-19-22-9-11-23(12-10-22)24-18-27(34-21-24)20-30(25-7-5-6-8-25)35(31,32)28-15-13-26(33-2)14-16-28/h9-16,18,21,25,29H,3-8,17,19-20H2,1-2H3
InChIKeyZPQAPQRWGBOGAD-UHFFFAOYSA-N
MW512.74 g/mol
LogP6.45
Rot. Bonds12

About N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide

N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide (PubChem CID 53316699) has the molecular formula C28H36N2O3S2 and a molecular weight of 512.74 g/mol. Its IUPAC name is N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
PubChem CID53316699
Molecular FormulaC28H36N2O3S2
Molecular Weight512.74 g/mol
Exact Mass512.22
IUPAC NameN-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
SMILESCCCCNCc1ccc(-c2csc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C28H36N2O3S2/c1-3-4-17-29-19-22-9-11-23(12-10-22)24-18-27(34-21-24)20-30(25-7-5-6-8-25)35(31,32)28-15-13-26(33-2)14-16-28/h9-16,18,21,25,29H,3-8,17,19-20H2,1-2H3
InChIKeyZPQAPQRWGBOGAD-UHFFFAOYSA-N
XLogP6.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[4-(butylaminomethyl)phenyl]-4-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
CID 53324623
N-cyclopentyl-4-methoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 665629
N-(2-(azepan-1-yl)-2-(thiophen-3-yl)ethyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 16933249
N-[[5-[4-(butylaminomethyl)phenyl]-2-fluorophenyl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
CID 53321940
CID 134802898
CID 134802898
4-methoxy-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(thiophen-2-yl)ethyl]benzene-1-sulfonamide
CID 16823132
N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(thiophen-3-yl)ethyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 16933349
CID 134802683
CID 134802683
4-methoxy-N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)benzenesulfonamide
CID 5306102
4-methoxy-3,5-dimethyl-N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)benzenesulfonamide
CID 16888312
4-methoxy-2-methyl-N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)benzenesulfonamide
CID 16888320
2-(4-methoxyphenyl)-N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)ethanesulfonamide
CID 16888343

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide (CID 53316699) is N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide is CCCCNCc1ccc(-c2csc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)c2)cc1.
What is the InChIKey of N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
The InChIKey is ZPQAPQRWGBOGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3S2/c1-3-4-17-29-19-22-9-11-23(12-10-22)24-18-27(34-21-24)20-30(25-7-5-6-8-25)35(31,32)28-15-13-26(33-2)14-16-28/h9-16,18,21,25,29H,3-8,17,19-20H2,1-2H3.
What are the key properties of N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide?
N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide has a molecular weight of 512.74 g/mol, XLogP of 6.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide is sourced from PubChem (CID 53316699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).