N-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide

C27H30N3O5S+ — CID 54191547

IUPACN-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)C4CCc5cccc[n+]54)cnc3OC(C)(C)[C@H]2O)cc1
InChIInChI=1S/C27H30N3O5S/c1-4-17-8-11-20(12-9-17)36(33,34)29-23-21-15-18(16-28-26(21)35-27(2,3)25(23)32)24(31)22-13-10-19-7-5-6-14-30(19)22/h5-9,11-12,14-16,22-23,25,29,32H,4,10,13H2,1-3H3/q+1/t22?,23-,25+/m1/s1
InChIKeyRUFMCGIJZSHJTO-OMQKAAQBSA-N
MW508.62 g/mol
LogP2.85
Rot. Bonds6

About N-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide

N-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide (PubChem CID 54191547) has the molecular formula C27H30N3O5S+ and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide
PubChem CID54191547
Molecular FormulaC27H30N3O5S+
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC NameN-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)C4CCc5cccc[n+]54)cnc3OC(C)(C)[C@H]2O)cc1
InChIInChI=1S/C27H30N3O5S/c1-4-17-8-11-20(12-9-17)36(33,34)29-23-21-15-18(16-28-26(21)35-27(2,3)25(23)32)24(31)22-13-10-19-7-5-6-14-30(19)22/h5-9,11-12,14-16,22-23,25,29,32H,4,10,13H2,1-3H3/q+1/t22?,23-,25+/m1/s1
InChIKeyRUFMCGIJZSHJTO-OMQKAAQBSA-N
XLogP2.85
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide?
The IUPAC name of N-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide (CID 54191547) is N-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)C4CCc5cccc[n+]54)cnc3OC(C)(C)[C@H]2O)cc1.
What is the InChIKey of N-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide?
The InChIKey is RUFMCGIJZSHJTO-OMQKAAQBSA-N. The full InChI is InChI=1S/C27H30N3O5S/c1-4-17-8-11-20(12-9-17)36(33,34)29-23-21-15-18(16-28-26(21)35-27(2,3)25(23)32)24(31)22-13-10-19-7-5-6-14-30(19)22/h5-9,11-12,14-16,22-23,25,29,32H,4,10,13H2,1-3H3/q+1/t22?,23-,25+/m1/s1.
What are the key properties of N-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide?
N-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide has a molecular weight of 508.62 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-6-(2,3-dihydro-1H-indolizin-4-ium-3-carbonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 54191547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).