N-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

C23H26N4O5S2 — CID 59765072

IUPACN-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESO=C(Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)C4)cc3)ccnc2[nH]1)N1CCCC1
InChIInChI=1S/C23H26N4O5S2/c28-22(27-10-1-2-11-27)14-18-13-21-20(7-9-24-23(21)25-18)16-3-5-19(6-4-16)34(31,32)26-17-8-12-33(29,30)15-17/h3-7,9,13,17,26H,1-2,8,10-12,14-15H2,(H,24,25)
InChIKeyCLIVAHTXMRKWKC-UHFFFAOYSA-N
MW502.62 g/mol
LogP1.86
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide

N-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 59765072) has the molecular formula C23H26N4O5S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
PubChem CID59765072
Molecular FormulaC23H26N4O5S2
Molecular Weight502.62 g/mol
Exact Mass502.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
SMILESO=C(Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)C4)cc3)ccnc2[nH]1)N1CCCC1
InChIInChI=1S/C23H26N4O5S2/c28-22(27-10-1-2-11-27)14-18-13-21-20(7-9-24-23(21)25-18)16-3-5-19(6-4-16)34(31,32)26-17-8-12-33(29,30)15-17/h3-7,9,13,17,26H,1-2,8,10-12,14-15H2,(H,24,25)
InChIKeyCLIVAHTXMRKWKC-UHFFFAOYSA-N
XLogP1.86
TPSA129.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 59765072) is N-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is O=C(Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)C4)cc3)ccnc2[nH]1)N1CCCC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
The InChIKey is CLIVAHTXMRKWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S2/c28-22(27-10-1-2-11-27)14-18-13-21-20(7-9-24-23(21)25-18)16-3-5-19(6-4-16)34(31,32)26-17-8-12-33(29,30)15-17/h3-7,9,13,17,26H,1-2,8,10-12,14-15H2,(H,24,25).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide?
N-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 502.62 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 59765072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).