N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide

C28H34FN3O5S — CID 58393103

IUPACN-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3ccc(CN4CCCC4)c(F)c3)co2)c(C)c1
InChIInChI=1S/C28H34FN3O5S/c1-19-11-24(36-4)12-20(2)27(19)38(34,35)31(3)17-25-14-23(18-37-25)28(33)30-15-21-7-8-22(26(29)13-21)16-32-9-5-6-10-32/h7-8,11-14,18H,5-6,9-10,15-17H2,1-4H3,(H,30,33)
InChIKeyLEFQMUZABKDDKM-UHFFFAOYSA-N
MW543.66 g/mol
LogP4.39
Rot. Bonds10

About N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide

N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide (PubChem CID 58393103) has the molecular formula C28H34FN3O5S and a molecular weight of 543.66 g/mol. Its IUPAC name is N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
PubChem CID58393103
Molecular FormulaC28H34FN3O5S
Molecular Weight543.66 g/mol
Exact Mass543.22
IUPAC NameN-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3ccc(CN4CCCC4)c(F)c3)co2)c(C)c1
InChIInChI=1S/C28H34FN3O5S/c1-19-11-24(36-4)12-20(2)27(19)38(34,35)31(3)17-25-14-23(18-37-25)28(33)30-15-21-7-8-22(26(29)13-21)16-32-9-5-6-10-32/h7-8,11-14,18H,5-6,9-10,15-17H2,1-4H3,(H,30,33)
InChIKeyLEFQMUZABKDDKM-UHFFFAOYSA-N
XLogP4.39
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
CID 58393285
5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 123840592
5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]furan-3-carboxamide
CID 58392981
2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 46176159
4-methoxy-N,2,6-trimethyl-N-[[4-[3-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide
CID 87358381
1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 58393307
N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide
CID 58393277
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 123345231
ethyl 5-[[cyclobutyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]furan-3-carboxylate
CID 58393424
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 67331489
3-fluoro-4-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8546489
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide
CID 58393155

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?
The IUPAC name of N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide (CID 58393103) is N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide is COc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)NCc3ccc(CN4CCCC4)c(F)c3)co2)c(C)c1.
What is the InChIKey of N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?
The InChIKey is LEFQMUZABKDDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5S/c1-19-11-24(36-4)12-20(2)27(19)38(34,35)31(3)17-25-14-23(18-37-25)28(33)30-15-21-7-8-22(26(29)13-21)16-32-9-5-6-10-32/h7-8,11-14,18H,5-6,9-10,15-17H2,1-4H3,(H,30,33).
What are the key properties of N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide?
N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide is sourced from PubChem (CID 58393103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).