N-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide

C28H39IN3O5PS — CID 163426013

IUPACN-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide
SMILESCCOCP(C)CCCCCN(c1nc2oc(-c3ccc(CC)cc3)c(C3OC3NC)c2cc1I)S(C)(=O)=O
InChIInChI=1S/C28H39IN3O5PS/c1-6-19-11-13-20(14-12-19)24-23(25-28(30-3)37-25)21-17-22(29)26(31-27(21)36-24)32(39(5,33)34)15-9-8-10-16-38(4)18-35-7-2/h11-14,17,25,28,30H,6-10,15-16,18H2,1-5H3
InChIKeyAMOWDWGXABHICN-UHFFFAOYSA-N
MW687.58 g/mol
LogP6.32
Rot. Bonds15

About N-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide

N-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide (PubChem CID 163426013) has the molecular formula C28H39IN3O5PS and a molecular weight of 687.58 g/mol. Its IUPAC name is N-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide
PubChem CID163426013
Molecular FormulaC28H39IN3O5PS
Molecular Weight687.58 g/mol
Exact Mass687.14
IUPAC NameN-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide
SMILESCCOCP(C)CCCCCN(c1nc2oc(-c3ccc(CC)cc3)c(C3OC3NC)c2cc1I)S(C)(=O)=O
InChIInChI=1S/C28H39IN3O5PS/c1-6-19-11-13-20(14-12-19)24-23(25-28(30-3)37-25)21-17-22(29)26(31-27(21)36-24)32(39(5,33)34)15-9-8-10-16-38(4)18-35-7-2/h11-14,17,25,28,30H,6-10,15-16,18H2,1-5H3
InChIKeyAMOWDWGXABHICN-UHFFFAOYSA-N
XLogP6.32
TPSA97.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.58
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 123176740
6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 58052454
6-[ethyl(methylsulfonyl)amino]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 129202728
carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate
CID 123342774
6-[[5-(dimethylamino)-5-oxopentyl]-methylsulfonylamino]-5-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 54575746
6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid
CID 76679467
5-ethyl-2-(4-fluorophenyl)-6-[4-(2-methoxyphenoxy)butyl-methylsulfonylamino]-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 58052351
2-(4-ethylphenyl)-5-iodo-N-methyl-6-(pentylsulfamoylmethyl)furo[2,3-b]pyridine-3-carboxamide
CID 71065838
2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[3-(2-oxoimidazolidin-1-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide
CID 54575257
2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide
CID 123526694
N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide
CID 123163715
6-[4-bromobutyl(methylsulfonyl)amino]-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 54575876

Frequently Asked Questions

What is the IUPAC name of N-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide?
The IUPAC name of N-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide (CID 163426013) is N-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide?
The canonical SMILES for N-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide is CCOCP(C)CCCCCN(c1nc2oc(-c3ccc(CC)cc3)c(C3OC3NC)c2cc1I)S(C)(=O)=O.
What is the InChIKey of N-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide?
The InChIKey is AMOWDWGXABHICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39IN3O5PS/c1-6-19-11-13-20(14-12-19)24-23(25-28(30-3)37-25)21-17-22(29)26(31-27(21)36-24)32(39(5,33)34)15-9-8-10-16-38(4)18-35-7-2/h11-14,17,25,28,30H,6-10,15-16,18H2,1-5H3.
What are the key properties of N-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide?
N-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide has a molecular weight of 687.58 g/mol, XLogP of 6.32, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide is sourced from PubChem (CID 163426013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).