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

C20H25N3O5S2 — CID 68632800

IUPACN-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESCC(O)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(O)(O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C20H25N3O5S2/c1-13(24)19-12-18-17(6-9-21-20(18)22-19)14-2-4-16(5-3-14)30(27,28)23-15-7-10-29(25,26)11-8-15/h2-6,9,12-13,15,23-26H,7-8,10-11H2,1H3,(H,21,22)
InChIKeyHBAWDQQRYUWRNV-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.47
Rot. Bonds5

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

N-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 68632800) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
PubChem CID68632800
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC NameN-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESCC(O)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(O)(O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C20H25N3O5S2/c1-13(24)19-12-18-17(6-9-21-20(18)22-19)14-2-4-16(5-3-14)30(27,28)23-15-7-10-29(25,26)11-8-15/h2-6,9,12-13,15,23-26H,7-8,10-11H2,1H3,(H,21,22)
InChIKeyHBAWDQQRYUWRNV-UHFFFAOYSA-N
XLogP3.47
TPSA135.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24984773
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-cyclohexyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
CID 59744373
N-cyclopentyl-4-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634303
N-(3-hydroxycyclopentyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59744380
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
1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanol;2,2,2-trifluoroacetic acid
CID 68633501
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-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68632268
6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide
CID 59406216
N-[(1S,2S)-2-hydroxycyclopentyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59187104

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of N-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 68632800) is N-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for N-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is CC(O)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(O)(O)CC4)cc3)ccnc2[nH]1.
What is the InChIKey of N-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The InChIKey is HBAWDQQRYUWRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-13(24)19-12-18-17(6-9-21-20(18)22-19)14-2-4-16(5-3-14)30(27,28)23-15-7-10-29(25,26)11-8-15/h2-6,9,12-13,15,23-26H,7-8,10-11H2,1H3,(H,21,22).
What are the key properties of N-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
N-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 451.57 g/mol, XLogP of 3.47, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dihydroxythian-4-yl)-4-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 68632800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).