N-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

C22H24N6O3S — CID 59744522

IUPACN-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCC(O)CC1)c1ccc(-c2ccnc3[nH]c(Cn4ccnn4)cc23)cc1
InChIInChI=1S/C22H24N6O3S/c29-18-5-3-16(4-6-18)26-32(30,31)19-7-1-15(2-8-19)20-9-10-23-22-21(20)13-17(25-22)14-28-12-11-24-27-28/h1-2,7-13,16,18,26,29H,3-6,14H2,(H,23,25)
InChIKeyUSDYOPUIUCVGGR-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.45
Rot. Bonds6

About N-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

N-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 59744522) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
PubChem CID59744522
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC NameN-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCC(O)CC1)c1ccc(-c2ccnc3[nH]c(Cn4ccnn4)cc23)cc1
InChIInChI=1S/C22H24N6O3S/c29-18-5-3-16(4-6-18)26-32(30,31)19-7-1-15(2-8-19)20-9-10-23-22-21(20)13-17(25-22)14-28-12-11-24-27-28/h1-2,7-13,16,18,26,29H,3-6,14H2,(H,23,25)
InChIKeyUSDYOPUIUCVGGR-UHFFFAOYSA-N
XLogP2.45
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-hydroxycyclopentyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59744380
N-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 59744373
N-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 59765072
N-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 68632800
N-[(3S)-oxolan-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23649025
N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634303
[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanol
CID 24985458
N-[(1S,2S)-2-hydroxycyclopentyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59187104
N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24984773
N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68632268
2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59744392
4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634932

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of N-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 59744522) is N-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for N-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is O=S(=O)(NC1CCC(O)CC1)c1ccc(-c2ccnc3[nH]c(Cn4ccnn4)cc23)cc1.
What is the InChIKey of N-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The InChIKey is USDYOPUIUCVGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c29-18-5-3-16(4-6-18)26-32(30,31)19-7-1-15(2-8-19)20-9-10-23-22-21(20)13-17(25-22)14-28-12-11-24-27-28/h1-2,7-13,16,18,26,29H,3-6,14H2,(H,23,25).
What are the key properties of N-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
N-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 452.54 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxycyclohexyl)-4-[2-(triazol-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 59744522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).