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

C21H25N3O4S2 — CID 59744451

IUPACN-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCC(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C21H25N3O4S2/c1-14(2)20-13-19-18(7-10-22-21(19)23-20)15-3-5-17(6-4-15)30(27,28)24-16-8-11-29(25,26)12-9-16/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3,(H,22,23)
InChIKeyQBYYCHRRPPTEBG-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.21
Rot. Bonds5

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

N-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 59744451) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID59744451
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC NameN-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCC(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C21H25N3O4S2/c1-14(2)20-13-19-18(7-10-22-21(19)23-20)15-3-5-17(6-4-15)30(27,28)24-16-8-11-29(25,26)12-9-16/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3,(H,22,23)
InChIKeyQBYYCHRRPPTEBG-UHFFFAOYSA-N
XLogP3.21
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.21
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-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 59744451) is N-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is CC(C)c1cc2c(-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-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is QBYYCHRRPPTEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-14(2)20-13-19-18(7-10-22-21(19)23-20)15-3-5-17(6-4-15)30(27,28)24-16-8-11-29(25,26)12-9-16/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3,(H,22,23).
What are the key properties of N-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 447.58 g/mol, XLogP of 3.21, 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-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 59744451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).