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

C18H21N3O4S2 — CID 24984773

IUPACN-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(O)(O)C4)cc3)ccnc2[nH]1
InChIInChI=1S/C18H21N3O4S2/c1-12-10-17-16(6-8-19-18(17)20-12)13-2-4-15(5-3-13)27(24,25)21-14-7-9-26(22,23)11-14/h2-6,8,10,14,21-23H,7,9,11H2,1H3,(H,19,20)
InChIKeyAYAPOFSWQOWAGH-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.34
Rot. Bonds4

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

N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 24984773) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID24984773
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC NameN-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(O)(O)C4)cc3)ccnc2[nH]1
InChIInChI=1S/C18H21N3O4S2/c1-12-10-17-16(6-8-19-18(17)20-12)13-2-4-15(5-3-13)27(24,25)21-14-7-9-26(22,23)11-14/h2-6,8,10,14,21-23H,7,9,11H2,1H3,(H,19,20)
InChIKeyAYAPOFSWQOWAGH-UHFFFAOYSA-N
XLogP3.34
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 24984773) is N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(O)(O)C4)cc3)ccnc2[nH]1.
What is the InChIKey of N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is AYAPOFSWQOWAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-12-10-17-16(6-8-19-18(17)20-12)13-2-4-15(5-3-13)27(24,25)21-14-7-9-26(22,23)11-14/h2-6,8,10,14,21-23H,7,9,11H2,1H3,(H,19,20).
What are the key properties of N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 407.52 g/mol, XLogP of 3.34, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 24984773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).