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

C27H32F3N3O3S2 — CID 53316700

IUPACN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C27H32F3N3O3S2/c1-2-3-16-31-17-20-8-10-21(11-9-20)26-32-22(19-37-26)18-33(23-6-4-5-7-23)38(34,35)25-14-12-24(13-15-25)36-27(28,29)30/h8-15,19,23,31H,2-7,16-18H2,1H3
InChIKeyKUCOHCRXHSTSOZ-UHFFFAOYSA-N
MW567.70 g/mol
LogP6.73
Rot. Bonds12

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

N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 53316700) has the molecular formula C27H32F3N3O3S2 and a molecular weight of 567.70 g/mol. Its IUPAC name is N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID53316700
Molecular FormulaC27H32F3N3O3S2
Molecular Weight567.70 g/mol
Exact Mass567.18
IUPAC NameN-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C27H32F3N3O3S2/c1-2-3-16-31-17-20-8-10-21(11-9-20)26-32-22(19-37-26)18-33(23-6-4-5-7-23)38(34,35)25-14-12-24(13-15-25)36-27(28,29)30/h8-15,19,23,31H,2-7,16-18H2,1H3
InChIKeyKUCOHCRXHSTSOZ-UHFFFAOYSA-N
XLogP6.73
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-(trifluoromethoxy)benzenesulfonamide (CID 53316700) is N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-(trifluoromethoxy)benzenesulfonamide is CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is KUCOHCRXHSTSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O3S2/c1-2-3-16-31-17-20-8-10-21(11-9-20)26-32-22(19-37-26)18-33(23-6-4-5-7-23)38(34,35)25-14-12-24(13-15-25)36-27(28,29)30/h8-15,19,23,31H,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-(trifluoromethoxy)benzenesulfonamide?
N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 567.70 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 53316700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).