(2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine

C18H18N4O5S — CID 67345276

IUPAC(2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine
SMILESNC1CCCO[C@H]1c1c([N+](=O)[O-])cnc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18N4O5S/c19-14-7-4-10-27-17(14)16-13-8-9-21(18(13)20-11-15(16)22(23)24)28(25,26)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14,17H,4,7,10,19H2/t14?,17-/m1/s1
InChIKeyGBZBVMOIIGTELJ-FBMWCMRBSA-N
MW402.43 g/mol
LogP2.36
Rot. Bonds4

About (2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine

(2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine (PubChem CID 67345276) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is (2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine.

Molecular Properties

Compound Name(2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine
PubChem CID67345276
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name(2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine
SMILESNC1CCCO[C@H]1c1c([N+](=O)[O-])cnc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18N4O5S/c19-14-7-4-10-27-17(14)16-13-8-9-21(18(13)20-11-15(16)22(23)24)28(25,26)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14,17H,4,7,10,19H2/t14?,17-/m1/s1
InChIKeyGBZBVMOIIGTELJ-FBMWCMRBSA-N
XLogP2.36
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol
CID 154139545
1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one
CID 162426690
(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
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
3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile
CID 67342778
1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine
CID 121228690
1-(benzenesulfonyl)-N-(1-tert-butyl-3-ethyl-2H-azepin-3-yl)-5-nitropyrrolo[2,3-b]pyridin-4-amine
CID 175699954
N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine
CID 170206885
tert-butyl 4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 67345252
1-(benzenesulfonyl)-4-N-methylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 177039469
10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane
CID 177039533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine?
The IUPAC name of (2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine (CID 67345276) is (2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine.
What is the SMILES notation for (2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine?
The canonical SMILES for (2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine is NC1CCCO[C@H]1c1c([N+](=O)[O-])cnc2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine?
The InChIKey is GBZBVMOIIGTELJ-FBMWCMRBSA-N. The full InChI is InChI=1S/C18H18N4O5S/c19-14-7-4-10-27-17(14)16-13-8-9-21(18(13)20-11-15(16)22(23)24)28(25,26)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14,17H,4,7,10,19H2/t14?,17-/m1/s1.
What are the key properties of (2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine?
(2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine has a molecular weight of 402.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine is sourced from PubChem (CID 67345276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).