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

C21H25N3O3S2 — CID 143647093

IUPACN-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfinamide
SMILESCC(C)c1cc2c(-c3ccc(S(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C21H25N3O3S2/c1-14(2)20-13-19-18(7-10-22-21(19)23-20)15-3-5-17(6-4-15)28(25)24-16-8-11-29(26,27)12-9-16/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3,(H,22,23)
InChIKeyKLDOFFCZRFUBKN-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.54
Rot. Bonds5

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

N-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfinamide (PubChem CID 143647093) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 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)benzenesulfinamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfinamide
PubChem CID143647093
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC NameN-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfinamide
SMILESCC(C)c1cc2c(-c3ccc(S(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C21H25N3O3S2/c1-14(2)20-13-19-18(7-10-22-21(19)23-20)15-3-5-17(6-4-15)28(25)24-16-8-11-29(26,27)12-9-16/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3,(H,22,23)
InChIKeyKLDOFFCZRFUBKN-UHFFFAOYSA-N
XLogP3.54
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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)benzenesulfinamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfinamide (CID 143647093) is N-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfinamide.
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)benzenesulfinamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfinamide is CC(C)c1cc2c(-c3ccc(S(=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)benzenesulfinamide?
The InChIKey is KLDOFFCZRFUBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-14(2)20-13-19-18(7-10-22-21(19)23-20)15-3-5-17(6-4-15)28(25)24-16-8-11-29(26,27)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)benzenesulfinamide?
N-(1,1-dioxothian-4-yl)-4-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfinamide has a molecular weight of 431.58 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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)benzenesulfinamide is sourced from PubChem (CID 143647093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).