N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide

C26H33N3O2S2 — CID 53317997

IUPACN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide
SMILESCCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccccc3)cs2)cc1
InChIInChI=1S/C26H33N3O2S2/c1-2-3-17-27-18-21-13-15-22(16-14-21)26-28-23(20-32-26)19-29(24-9-7-8-10-24)33(30,31)25-11-5-4-6-12-25/h4-6,11-16,20,24,27H,2-3,7-10,17-19H2,1H3
InChIKeyWRRJXQBXPZXNEL-UHFFFAOYSA-N
MW483.70 g/mol
LogP5.83
Rot. Bonds11

About N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide

N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide (PubChem CID 53317997) has the molecular formula C26H33N3O2S2 and a molecular weight of 483.70 g/mol. Its IUPAC name is N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide
PubChem CID53317997
Molecular FormulaC26H33N3O2S2
Molecular Weight483.70 g/mol
Exact Mass483.20
IUPAC NameN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide
SMILESCCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccccc3)cs2)cc1
InChIInChI=1S/C26H33N3O2S2/c1-2-3-17-27-18-21-13-15-22(16-14-21)26-28-23(20-32-26)19-29(24-9-7-8-10-24)33(30,31)25-11-5-4-6-12-25/h4-6,11-16,20,24,27H,2-3,7-10,17-19H2,1H3
InChIKeyWRRJXQBXPZXNEL-UHFFFAOYSA-N
XLogP5.83
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 55.83
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide?
The IUPAC name of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide (CID 53317997) is N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide.
What is the SMILES notation for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide?
The canonical SMILES for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide is CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccccc3)cs2)cc1.
What is the InChIKey of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide?
The InChIKey is WRRJXQBXPZXNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S2/c1-2-3-17-27-18-21-13-15-22(16-14-21)26-28-23(20-32-26)19-29(24-9-7-8-10-24)33(30,31)25-11-5-4-6-12-25/h4-6,11-16,20,24,27H,2-3,7-10,17-19H2,1H3.
What are the key properties of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide?
N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide has a molecular weight of 483.70 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide is sourced from PubChem (CID 53317997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).