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

C26H32FN3O2S2 — CID 53317996

IUPACN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-fluorobenzenesulfonamide
SMILESCCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C26H32FN3O2S2/c1-2-3-16-28-17-20-8-10-21(11-9-20)26-29-23(19-33-26)18-30(24-6-4-5-7-24)34(31,32)25-14-12-22(27)13-15-25/h8-15,19,24,28H,2-7,16-18H2,1H3
InChIKeyUMTVURUICSFHRQ-UHFFFAOYSA-N
MW501.69 g/mol
LogP5.97
Rot. Bonds11

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

N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-fluorobenzenesulfonamide (PubChem CID 53317996) has the molecular formula C26H32FN3O2S2 and a molecular weight of 501.69 g/mol. Its IUPAC name is N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-fluorobenzenesulfonamide
PubChem CID53317996
Molecular FormulaC26H32FN3O2S2
Molecular Weight501.69 g/mol
Exact Mass501.19
IUPAC NameN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-fluorobenzenesulfonamide
SMILESCCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C26H32FN3O2S2/c1-2-3-16-28-17-20-8-10-21(11-9-20)26-29-23(19-33-26)18-30(24-6-4-5-7-24)34(31,32)25-14-12-22(27)13-15-25/h8-15,19,24,28H,2-7,16-18H2,1H3
InChIKeyUMTVURUICSFHRQ-UHFFFAOYSA-N
XLogP5.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.69
LogP ≤ 55.97
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-cyclopentyl-4-fluorobenzenesulfonamide?
The IUPAC name of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-fluorobenzenesulfonamide (CID 53317996) is N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-fluorobenzenesulfonamide is CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(F)cc3)cs2)cc1.
What is the InChIKey of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-fluorobenzenesulfonamide?
The InChIKey is UMTVURUICSFHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O2S2/c1-2-3-16-28-17-20-8-10-21(11-9-20)26-29-23(19-33-26)18-30(24-6-4-5-7-24)34(31,32)25-14-12-22(27)13-15-25/h8-15,19,24,28H,2-7,16-18H2,1H3.
What are the key properties of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-fluorobenzenesulfonamide?
N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-fluorobenzenesulfonamide has a molecular weight of 501.69 g/mol, XLogP of 5.97, 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-cyclopentyl-4-fluorobenzenesulfonamide is sourced from PubChem (CID 53317996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).