1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one

C16H13N3O5S — CID 162426690

IUPAC1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one
SMILESCCC(=O)c1c([N+](=O)[O-])cnc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13N3O5S/c1-2-14(20)15-12-8-9-18(16(12)17-10-13(15)19(21)22)25(23,24)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyARIDLSJXQGFWKZ-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.77
Rot. Bonds5

About 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one

1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one (PubChem CID 162426690) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one
PubChem CID162426690
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one
SMILESCCC(=O)c1c([N+](=O)[O-])cnc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13N3O5S/c1-2-14(20)15-12-8-9-18(16(12)17-10-13(15)19(21)22)25(23,24)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyARIDLSJXQGFWKZ-UHFFFAOYSA-N
XLogP2.77
TPSA112.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate
CID 164943971
tert-butyl N-[3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67348748
(1R,2S,4S,6R)-6-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol
CID 89392186
5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol
CID 154139545
(2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine
CID 67345276
1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine
CID 175699954
(2R)-2-[benzyl-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]amino]butan-1-ol
CID 164575251
1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine
CID 121228690
tert-butyl 4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 67345252
3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile
CID 67342778
1-(benzenesulfonyl)-4-N-methylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 177039469
ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate
CID 175730155

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one (CID 162426690) is 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one is CCC(=O)c1c([N+](=O)[O-])cnc2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one?
The InChIKey is ARIDLSJXQGFWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S/c1-2-14(20)15-12-8-9-18(16(12)17-10-13(15)19(21)22)25(23,24)11-6-4-3-5-7-11/h3-10H,2H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one?
1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one has a molecular weight of 359.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one is sourced from PubChem (CID 162426690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).