N-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

C21H21F3N4O3S — CID 162554789

IUPACN-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESO=NC1(CNS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C(F)(F)F)cc34)cc2)CCCCC1
InChIInChI=1S/C21H21F3N4O3S/c22-21(23,24)18-12-17-16(8-11-25-19(17)27-18)14-4-6-15(7-5-14)32(30,31)26-13-20(28-29)9-2-1-3-10-20/h4-8,11-12,26H,1-3,9-10,13H2,(H,25,27)
InChIKeyJFZFYPSFYUOTID-UHFFFAOYSA-N
MW466.49 g/mol
LogP5.00
Rot. Bonds6

About N-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

N-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 162554789) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is N-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
PubChem CID162554789
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC NameN-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESO=NC1(CNS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C(F)(F)F)cc34)cc2)CCCCC1
InChIInChI=1S/C21H21F3N4O3S/c22-21(23,24)18-12-17-16(8-11-25-19(17)27-18)14-4-6-15(7-5-14)32(30,31)26-13-20(28-29)9-2-1-3-10-20/h4-8,11-12,26H,1-3,9-10,13H2,(H,25,27)
InChIKeyJFZFYPSFYUOTID-UHFFFAOYSA-N
XLogP5.00
TPSA104.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 87524019
N-(2-aminoethyl)-6-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 86643320
N-[(2R)-2-hydroxypropyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24984295
N-[(2S)-2-hydroxypropyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24984292
N-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68632882
N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 59744373
N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68632750
4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene
CID 143647097
N-[(2R)-2-hydroxypropyl]-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide
CID 25122021
4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-propan-2-ylbenzenesulfonamide
CID 59744556
5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide
CID 59406218
N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634303

Frequently Asked Questions

What is the IUPAC name of N-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of N-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 162554789) is N-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is O=NC1(CNS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C(F)(F)F)cc34)cc2)CCCCC1.
What is the InChIKey of N-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The InChIKey is JFZFYPSFYUOTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c22-21(23,24)18-12-17-16(8-11-25-19(17)27-18)14-4-6-15(7-5-14)32(30,31)26-13-20(28-29)9-2-1-3-10-20/h4-8,11-12,26H,1-3,9-10,13H2,(H,25,27).
What are the key properties of N-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
N-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 466.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-nitrosocyclohexyl)methyl]-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 162554789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).