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

C18H19N3O4S2 — CID 23648951

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESO=S1(=O)CCC(CNS(=O)(=O)c2ccc(-c3ccnc4[nH]ccc34)cc2)C1
InChIInChI=1S/C18H19N3O4S2/c22-26(23)10-7-13(12-26)11-21-27(24,25)15-3-1-14(2-4-15)16-5-8-19-18-17(16)6-9-20-18/h1-6,8-9,13,21H,7,10-12H2,(H,19,20)
InChIKeyFFUHHWQWZPVFMK-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.94
Rot. Bonds5

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

N-[(1,1-dioxothiolan-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 23648951) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID23648951
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESO=S1(=O)CCC(CNS(=O)(=O)c2ccc(-c3ccnc4[nH]ccc34)cc2)C1
InChIInChI=1S/C18H19N3O4S2/c22-26(23)10-7-13(12-26)11-21-27(24,25)15-3-1-14(2-4-15)16-5-8-19-18-17(16)6-9-20-18/h1-6,8-9,13,21H,7,10-12H2,(H,19,20)
InChIKeyFFUHHWQWZPVFMK-UHFFFAOYSA-N
XLogP1.94
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Aminoethyl)-5-{2-Methyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl}thiophene-2-Sulfonamide
CID 25118862
N-(1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)-4-[2-(1-Methylethyl)-1h-Pyrrolo[2,3-B]pyridin-4-Yl]benzenesulfonamide
CID 59744451
N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868914
N-(2-Aminoethyl)-5-{1h-Pyrrolo[2,3-B]pyridin-3-Yl}thiophene-2-Sulfonamide
CID 71581422
4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 134812697
3-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine
CID 22028181
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 162653425
6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162673339
N-(2-(dimethylamino)ethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648887
N-(2-aminoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648890
4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 23648920
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648921

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 23648951) is N-[(1,1-dioxothiolan-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is O=S1(=O)CCC(CNS(=O)(=O)c2ccc(-c3ccnc4[nH]ccc34)cc2)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is FFUHHWQWZPVFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c22-26(23)10-7-13(12-26)11-21-27(24,25)15-3-1-14(2-4-15)16-5-8-19-18-17(16)6-9-20-18/h1-6,8-9,13,21H,7,10-12H2,(H,19,20).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 405.50 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 23648951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).