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

C30H36FN3O5S — CID 58393218

IUPAC5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2cc(C(=O)NCc3ccc(CN4CCCC4)c(F)c3)co2)C2CC2)c(C)c1
InChIInChI=1S/C30H36FN3O5S/c1-20-12-26(38-3)13-21(2)29(20)40(36,37)34(25-8-9-25)18-27-15-24(19-39-27)30(35)32-16-22-6-7-23(28(31)14-22)17-33-10-4-5-11-33/h6-7,12-15,19,25H,4-5,8-11,16-18H2,1-3H3,(H,32,35)
InChIKeyLNQPNCUENJVTHR-UHFFFAOYSA-N
MW569.70 g/mol
LogP4.92
Rot. Bonds11

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

5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide (PubChem CID 58393218) has the molecular formula C30H36FN3O5S and a molecular weight of 569.70 g/mol. Its IUPAC name is 5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide.

Molecular Properties

Compound Name5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
PubChem CID58393218
Molecular FormulaC30H36FN3O5S
Molecular Weight569.70 g/mol
Exact Mass569.24
IUPAC Name5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2cc(C(=O)NCc3ccc(CN4CCCC4)c(F)c3)co2)C2CC2)c(C)c1
InChIInChI=1S/C30H36FN3O5S/c1-20-12-26(38-3)13-21(2)29(20)40(36,37)34(25-8-9-25)18-27-15-24(19-39-27)30(35)32-16-22-6-7-23(28(31)14-22)17-33-10-4-5-11-33/h6-7,12-15,19,25H,4-5,8-11,16-18H2,1-3H3,(H,32,35)
InChIKeyLNQPNCUENJVTHR-UHFFFAOYSA-N
XLogP4.92
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46176073
N-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
CID 46176074
N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide
CID 58393093
N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
CID 58393103
N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide
CID 58393144
N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methylfuran-3-carboxamide
CID 58393322
5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 58393354
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 66648033
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-5-[[ethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
CID 66648178
N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
CID 67328322
N-[[4-(azetidin-1-ylmethyl)phenyl]methyl]-5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
CID 67328357
5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
CID 67328451

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide?
The IUPAC name of 5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide (CID 58393218) is 5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide.
What is the SMILES notation for 5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide?
The canonical SMILES for 5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide is COc1cc(C)c(S(=O)(=O)N(Cc2cc(C(=O)NCc3ccc(CN4CCCC4)c(F)c3)co2)C2CC2)c(C)c1.
What is the InChIKey of 5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide?
The InChIKey is LNQPNCUENJVTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O5S/c1-20-12-26(38-3)13-21(2)29(20)40(36,37)34(25-8-9-25)18-27-15-24(19-39-27)30(35)32-16-22-6-7-23(28(31)14-22)17-33-10-4-5-11-33/h6-7,12-15,19,25H,4-5,8-11,16-18H2,1-3H3,(H,32,35).
What are the key properties of 5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide?
5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide has a molecular weight of 569.70 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide is sourced from PubChem (CID 58393218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).