N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide

C21H23F2N3O2S — CID 59744532

IUPACN-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cc1
InChIInChI=1S/C21H23F2N3O2S/c1-26(15-5-3-2-4-6-15)29(27,28)16-9-7-14(8-10-16)17-11-12-24-21-18(17)13-19(25-21)20(22)23/h7-13,15,20H,2-6H2,1H3,(H,24,25)
InChIKeyQJSJSHAFKWACQE-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.12
Rot. Bonds5

About N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide

N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide (PubChem CID 59744532) has the molecular formula C21H23F2N3O2S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide
PubChem CID59744532
Molecular FormulaC21H23F2N3O2S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cc1
InChIInChI=1S/C21H23F2N3O2S/c1-26(15-5-3-2-4-6-15)29(27,28)16-9-7-14(8-10-16)17-11-12-24-21-18(17)13-19(25-21)20(22)23/h7-13,15,20H,2-6H2,1H3,(H,24,25)
InChIKeyQJSJSHAFKWACQE-UHFFFAOYSA-N
XLogP5.12
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 87524400
5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)-N-methylpyridine-2-sulfonamide
CID 59406282
N-(1,1-dioxothian-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 44591576
N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634303
[cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 87524755
4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide
CID 143647130
N-[(1S,2S)-2-hydroxycyclopentyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59187104
N,N-dimethyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634710
[[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate
CID 87524279
4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-propan-2-ylbenzenesulfonamide
CID 59744556
N-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 68632800
6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide
CID 59406216

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide?
The IUPAC name of N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide (CID 59744532) is N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cc1.
What is the InChIKey of N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide?
The InChIKey is QJSJSHAFKWACQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2S/c1-26(15-5-3-2-4-6-15)29(27,28)16-9-7-14(8-10-16)17-11-12-24-21-18(17)13-19(25-21)20(22)23/h7-13,15,20H,2-6H2,1H3,(H,24,25).
What are the key properties of N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide?
N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide has a molecular weight of 419.50 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 59744532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).