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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Related Compounds

4-(2-Methyl-1,3-Thiazol-4-Yl)-N-(3,3,3-Trifluoropropyl)benzenesulfonamide
CID 73507388
N-(3-Methylbutyl)-4-(2-Methyl-1,3-Thiazol-4-Yl)benzenesulfonamide
CID 74766015
4-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}benzenesulfonamide
CID 2812981
1-[5-(benzenesulfonyl)-4-phenyl-1,3-thiazol-2-yl]-N-methylmethanamine
CID 57687718
N,N-diethyl-3-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 829863
N,N-diethyl-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 887333
2-[4-(Phenylsulfonyl)-Phenyl}-thiazole-4-yl-methyl-sulfamide, 2a
CID 57340178
N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide
CID 118362921
N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-3-(trifluoromethyl)benzenesulfonamide
CID 2738761
1-{[5-(2-Methyl-1,3-thiazol-4-yl)-2-thienyl]sulfonyl}-4-phenethylpiperazine
CID 2810366
5-ethyl-N-[2-(2-phenyl-4-thiazolyl)ethyl]-2-thiophenesulfonamide
CID 3239280
5-ethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]thiophene-2-sulfonamide
CID 3243477

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).