N-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide

C27H31FN4O6S2 — CID 129202100

IUPACN-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide
SMILESCCc1cc2c(C(O)NC)c(-c3ccc(F)cc3)oc2nc1N(CCN(C)S(=O)(=O)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C27H31FN4O6S2/c1-5-18-17-22-23(26(33)29-2)24(19-11-13-20(28)14-12-19)38-27(22)30-25(18)32(39(4,34)35)16-15-31(3)40(36,37)21-9-7-6-8-10-21/h6-14,17,26,29,33H,5,15-16H2,1-4H3
InChIKeyGNOOJSIXVXWJJE-UHFFFAOYSA-N
MW590.70 g/mol
LogP3.49
Rot. Bonds11

About N-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide

N-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide (PubChem CID 129202100) has the molecular formula C27H31FN4O6S2 and a molecular weight of 590.70 g/mol. Its IUPAC name is N-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide
PubChem CID129202100
Molecular FormulaC27H31FN4O6S2
Molecular Weight590.70 g/mol
Exact Mass590.17
IUPAC NameN-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide
SMILESCCc1cc2c(C(O)NC)c(-c3ccc(F)cc3)oc2nc1N(CCN(C)S(=O)(=O)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C27H31FN4O6S2/c1-5-18-17-22-23(26(33)29-2)24(19-11-13-20(28)14-12-19)38-27(22)30-25(18)32(39(4,34)35)16-15-31(3)40(36,37)21-9-7-6-8-10-21/h6-14,17,26,29,33H,5,15-16H2,1-4H3
InChIKeyGNOOJSIXVXWJJE-UHFFFAOYSA-N
XLogP3.49
TPSA133.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.70
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide (CID 129202100) is N-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide is CCc1cc2c(C(O)NC)c(-c3ccc(F)cc3)oc2nc1N(CCN(C)S(=O)(=O)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is GNOOJSIXVXWJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O6S2/c1-5-18-17-22-23(26(33)29-2)24(19-11-13-20(28)14-12-19)38-27(22)30-25(18)32(39(4,34)35)16-15-31(3)40(36,37)21-9-7-6-8-10-21/h6-14,17,26,29,33H,5,15-16H2,1-4H3.
What are the key properties of N-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide?
N-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 590.70 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 129202100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).