N-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide

C22H28F3N3O6S — CID 137472519

IUPACN-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCCOC(O)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(CN2CCOCC2)cn1
InChIInChI=1S/C22H28F3N3O6S/c1-2-3-10-33-21(29)27-35(30,31)20-7-5-17(34-22(23,24)25)13-18(20)19-6-4-16(14-26-19)15-28-8-11-32-12-9-28/h4-7,13-14,21,27,29H,2-3,8-12,15H2,1H3
InChIKeyZZSGLKWWBQQXRN-UHFFFAOYSA-N
MW519.54 g/mol
LogP2.85
Rot. Bonds11

About N-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 137472519) has the molecular formula C22H28F3N3O6S and a molecular weight of 519.54 g/mol. Its IUPAC name is N-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID137472519
Molecular FormulaC22H28F3N3O6S
Molecular Weight519.54 g/mol
Exact Mass519.17
IUPAC NameN-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCCOC(O)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(CN2CCOCC2)cn1
InChIInChI=1S/C22H28F3N3O6S/c1-2-3-10-33-21(29)27-35(30,31)20-7-5-17(34-22(23,24)25)13-18(20)19-6-4-16(14-26-19)15-28-8-11-32-12-9-28/h4-7,13-14,21,27,29H,2-3,8-12,15H2,1H3
InChIKeyZZSGLKWWBQQXRN-UHFFFAOYSA-N
XLogP2.85
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl N-[4-methyl-2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]phenyl]sulfonylcarbamate
CID 163575160
2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride
CID 135423380
1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597788
N-ethyl-5-(morpholin-4-ylmethyl)pyridin-2-amine
CID 62177527
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 35973686
[2-methoxy-5-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]methanol
CID 90399338
4-[2-(butylamino)-5-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]iminocyclohexan-1-ol
CID 123295770
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111033518
2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride
CID 135514495
5-butyl-6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 70992525
N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 55938379
N-[3-(morpholin-4-ylmethyl)phenyl]-4-pentoxybenzamide
CID 52751437

Frequently Asked Questions

What is the IUPAC name of N-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 137472519) is N-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide is CCCCOC(O)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1-c1ccc(CN2CCOCC2)cn1.
What is the InChIKey of N-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is ZZSGLKWWBQQXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O6S/c1-2-3-10-33-21(29)27-35(30,31)20-7-5-17(34-22(23,24)25)13-18(20)19-6-4-16(14-26-19)15-28-8-11-32-12-9-28/h4-7,13-14,21,27,29H,2-3,8-12,15H2,1H3.
What are the key properties of N-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 519.54 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[butoxy(hydroxy)methyl]-2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 137472519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).