2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide

C18H21F3N4O3S — CID 163897932

IUPAC2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESC=NCc1ccc(C(=O)NC23CC(C(F)(F)F)(C2)C3)c(NS(=O)(=O)N2CCC2)c1
InChIInChI=1S/C18H21F3N4O3S/c1-22-8-12-3-4-13(14(7-12)24-29(27,28)25-5-2-6-25)15(26)23-17-9-16(10-17,11-17)18(19,20)21/h3-4,7,24H,1-2,5-6,8-11H2,(H,23,26)
InChIKeyQHHKJYOURQULIN-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.46
Rot. Bonds7

About 2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide

2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide (PubChem CID 163897932) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide.

Molecular Properties

Compound Name2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
PubChem CID163897932
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESC=NCc1ccc(C(=O)NC23CC(C(F)(F)F)(C2)C3)c(NS(=O)(=O)N2CCC2)c1
InChIInChI=1S/C18H21F3N4O3S/c1-22-8-12-3-4-13(14(7-12)24-29(27,28)25-5-2-6-25)15(26)23-17-9-16(10-17,11-17)18(19,20)21/h3-4,7,24H,1-2,5-6,8-11H2,(H,23,26)
InChIKeyQHHKJYOURQULIN-UHFFFAOYSA-N
XLogP2.46
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]-4-methyl-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 158071766
[4-[[5-methyl-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]phenyl]sulfamoyl]phenyl] methanesulfonate
CID 158883765
2-[(6-cyano-2-azaspiro[3.3]heptan-2-yl)sulfonylamino]-4,5-difluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 153282120
2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 150717777
2-[(4-methoxyphenyl)sulfonylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 153282073
4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 63110789
N-(1-bicyclo[1.1.1]pentanyl)-2-[(1-methylcyclopropyl)sulfonylamino]-4-(trifluoromethyl)benzamide
CID 153282084
2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonylamino]-4-(trifluoromethoxy)-N-[3-(trifluoromethyl)but-3-enyl]benzamide
CID 166770480
N-[4-(aminomethyl)-2-methoxyphenyl]pyrrolidine-1-sulfonamide
CID 104847754
4-chloro-3-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 29280963
2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid
CID 63111221
N-(2-hydroxy-5-methylphenyl)pyrrolidine-1-sulfonamide
CID 54936857

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
The IUPAC name of 2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide (CID 163897932) is 2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide.
What is the SMILES notation for 2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
The canonical SMILES for 2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide is C=NCc1ccc(C(=O)NC23CC(C(F)(F)F)(C2)C3)c(NS(=O)(=O)N2CCC2)c1.
What is the InChIKey of 2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
The InChIKey is QHHKJYOURQULIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-22-8-12-3-4-13(14(7-12)24-29(27,28)25-5-2-6-25)15(26)23-17-9-16(10-17,11-17)18(19,20)21/h3-4,7,24H,1-2,5-6,8-11H2,(H,23,26).
What are the key properties of 2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide has a molecular weight of 430.45 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-ylsulfonylamino)-4-[(methylideneamino)methyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide is sourced from PubChem (CID 163897932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).