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

C20H21F2N3O2S — CID 59744373

IUPACN-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCCCC1)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cc1
InChIInChI=1S/C20H21F2N3O2S/c21-19(22)18-12-17-16(10-11-23-20(17)24-18)13-6-8-15(9-7-13)28(26,27)25-14-4-2-1-3-5-14/h6-12,14,19,25H,1-5H2,(H,23,24)
InChIKeyVGBLPGMOBAPCEG-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.78
Rot. Bonds5

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

N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 59744373) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
PubChem CID59744373
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC NameN-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCCCC1)c1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cc1
InChIInChI=1S/C20H21F2N3O2S/c21-19(22)18-12-17-16(10-11-23-20(17)24-18)13-6-8-15(9-7-13)28(26,27)25-14-4-2-1-3-5-14/h6-12,14,19,25H,1-5H2,(H,23,24)
InChIKeyVGBLPGMOBAPCEG-UHFFFAOYSA-N
XLogP4.78
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634303
N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-methylbenzenesulfonamide
CID 59744532
6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide
CID 59406216
N-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 68632800
[cyclopentyl-[4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 87524400
N-(3-hydroxycyclopentyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59744380
2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid
CID 68632801
N-[(3S)-oxolan-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23649025
N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68632268
N-[(1S,2S)-2-hydroxycyclopentyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59187104
4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfinamide
CID 143647130
N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24984773

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 59744373) is N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is O=S(=O)(NC1CCCCC1)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]benzenesulfonamide?
The InChIKey is VGBLPGMOBAPCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c21-19(22)18-12-17-16(10-11-23-20(17)24-18)13-6-8-15(9-7-13)28(26,27)25-14-4-2-1-3-5-14/h6-12,14,19,25H,1-5H2,(H,23,24).
What are the key properties of N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 405.47 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 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]benzenesulfonamide is sourced from PubChem (CID 59744373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).