N-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide

C25H34FN3O6S2 — CID 123543282

IUPACN-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide
SMILESCCc1cc2c(C(O)NC)c(C3C=CC(F)=CC3)oc2nc1N(CCCC1CCCS1(=O)=O)S(C)(=O)=O
InChIInChI=1S/C25H34FN3O6S2/c1-4-16-15-20-21(24(30)27-2)22(17-9-11-18(26)12-10-17)35-25(20)28-23(16)29(36(3,31)32)13-5-7-19-8-6-14-37(19,33)34/h9,11-12,15,17,19,24,27,30H,4-8,10,13-14H2,1-3H3
InChIKeyLVDDMDNMIKAULY-UHFFFAOYSA-N
MW555.69 g/mol
LogP3.62
Rot. Bonds10

About N-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide

N-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide (PubChem CID 123543282) has the molecular formula C25H34FN3O6S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is N-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide
PubChem CID123543282
Molecular FormulaC25H34FN3O6S2
Molecular Weight555.69 g/mol
Exact Mass555.19
IUPAC NameN-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide
SMILESCCc1cc2c(C(O)NC)c(C3C=CC(F)=CC3)oc2nc1N(CCCC1CCCS1(=O)=O)S(C)(=O)=O
InChIInChI=1S/C25H34FN3O6S2/c1-4-16-15-20-21(24(30)27-2)22(17-9-11-18(26)12-10-17)35-25(20)28-23(16)29(36(3,31)32)13-5-7-19-8-6-14-37(19,33)34/h9,11-12,15,17,19,24,27,30H,4-8,10,13-14H2,1-3H3
InChIKeyLVDDMDNMIKAULY-UHFFFAOYSA-N
XLogP3.62
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 53.62
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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Related Compounds

6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]-5-ethyl-2-(4-fluorocyclohexa-1,5-dien-1-yl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 129202706
[5-cyclopropyl-2-(4-cyclopropylphenyl)-6-[3-(1,1-dioxothiolan-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridin-3-yl] N-methylcarbamate
CID 122472705
N-[2-[[5-ethyl-2-(4-fluorophenyl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]ethyl]-N-methylbenzenesulfonamide
CID 129202100
N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide
CID 123163715
5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide
CID 88899409
6-[[5-(dimethylamino)-5-oxopentyl]-methylsulfonylamino]-5-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 54575746
5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide
CID 129202685
6-[3-(2-cyanophenoxy)propyl-methylsulfonylamino]-5-ethyl-2-[(4-fluorophenyl)methyl]furo[2,3-b]pyridine-3-carboxamide
CID 123781471
5-ethyl-2-(4-fluorophenyl)-6-[4-(2-methoxyphenoxy)butyl-methylsulfonylamino]-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 58052351
5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxamide
CID 123370387
4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium
CID 123536144
methyl 5-[[5-cyclopropyl-2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoate
CID 123596295

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide?
The IUPAC name of N-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide (CID 123543282) is N-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide?
The canonical SMILES for N-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide is CCc1cc2c(C(O)NC)c(C3C=CC(F)=CC3)oc2nc1N(CCCC1CCCS1(=O)=O)S(C)(=O)=O.
What is the InChIKey of N-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide?
The InChIKey is LVDDMDNMIKAULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O6S2/c1-4-16-15-20-21(24(30)27-2)22(17-9-11-18(26)12-10-17)35-25(20)28-23(16)29(36(3,31)32)13-5-7-19-8-6-14-37(19,33)34/h9,11-12,15,17,19,24,27,30H,4-8,10,13-14H2,1-3H3.
What are the key properties of N-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide?
N-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide has a molecular weight of 555.69 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothiolan-2-yl)propyl]-N-[5-ethyl-2-(4-fluorocyclohexa-2,4-dien-1-yl)-3-[hydroxy(methylamino)methyl]furo[2,3-b]pyridin-6-yl]methanesulfonamide is sourced from PubChem (CID 123543282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).