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

C20H23N3O4S2 — CID 59744422

IUPACN-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCCc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C20H23N3O4S2/c1-2-15-13-19-18(7-10-21-20(19)22-15)14-3-5-17(6-4-14)29(26,27)23-16-8-11-28(24,25)12-9-16/h3-7,10,13,16,23H,2,8-9,11-12H2,1H3,(H,21,22)
InChIKeySITLTVJDDVYTEN-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.65
Rot. Bonds5

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

N-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 59744422) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID59744422
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC NameN-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCCc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C20H23N3O4S2/c1-2-15-13-19-18(7-10-21-20(19)22-15)14-3-5-17(6-4-14)29(26,27)23-16-8-11-28(24,25)12-9-16/h3-7,10,13,16,23H,2,8-9,11-12H2,1H3,(H,21,22)
InChIKeySITLTVJDDVYTEN-UHFFFAOYSA-N
XLogP2.65
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 59744422) is N-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is CCc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is SITLTVJDDVYTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-2-15-13-19-18(7-10-21-20(19)22-15)14-3-5-17(6-4-14)29(26,27)23-16-8-11-28(24,25)12-9-16/h3-7,10,13,16,23H,2,8-9,11-12H2,1H3,(H,21,22).
What are the key properties of N-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 433.56 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 59744422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).