N-(1,1-dioxothiolan-3-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C21H22F3N3O6S2 — CID 68635012

IUPACN-(1,1-dioxothiolan-3-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)C4)cc3)ccnc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O4S2.C2HF3O2/c1-2-14-11-18-17(7-9-20-19(18)21-14)13-3-5-16(6-4-13)28(25,26)22-15-8-10-27(23,24)12-15;3-2(4,5)1(6)7/h3-7,9,11,15,22H,2,8,10,12H2,1H3,(H,20,21);(H,6,7)
InChIKeySQHJHBOHSPLCEU-UHFFFAOYSA-N
MW533.55 g/mol
LogP2.89
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-(1,1-dioxothiolan-3-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 68635012) has the molecular formula C21H22F3N3O6S2 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID68635012
Molecular FormulaC21H22F3N3O6S2
Molecular Weight533.55 g/mol
Exact Mass533.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)C4)cc3)ccnc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O4S2.C2HF3O2/c1-2-14-11-18-17(7-9-20-19(18)21-14)13-3-5-16(6-4-13)28(25,26)22-15-8-10-27(23,24)12-15;3-2(4,5)1(6)7/h3-7,9,11,15,22H,2,8,10,12H2,1H3,(H,20,21);(H,6,7)
InChIKeySQHJHBOHSPLCEU-UHFFFAOYSA-N
XLogP2.89
TPSA146.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 52.89
H-Bond Donors ≤ 53
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-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 68635012) is N-(1,1-dioxothiolan-3-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CCc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)C4)cc3)ccnc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is SQHJHBOHSPLCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2.C2HF3O2/c1-2-14-11-18-17(7-9-20-19(18)21-14)13-3-5-16(6-4-13)28(25,26)22-15-8-10-27(23,24)12-15;3-2(4,5)1(6)7/h3-7,9,11,15,22H,2,8,10,12H2,1H3,(H,20,21);(H,6,7).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-(1,1-dioxothiolan-3-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.55 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 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-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68635012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).