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

C29H37N3O5S — CID 123840592

IUPAC5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCc2cc(C(=O)NCc3ccc(CN4CCCC4)cc3)co2)c(C)c1
InChIInChI=1S/C29H37N3O5S/c1-21-15-27(36-4)16-22(2)28(21)38(34,35)31(3)14-11-26-17-25(20-37-26)29(33)30-18-23-7-9-24(10-8-23)19-32-12-5-6-13-32/h7-10,15-17,20H,5-6,11-14,18-19H2,1-4H3,(H,30,33)
InChIKeyUBXJMPMFOHLWNX-UHFFFAOYSA-N
MW539.70 g/mol
LogP4.29
Rot. Bonds11

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

5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide (PubChem CID 123840592) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is 5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
PubChem CID123840592
Molecular FormulaC29H37N3O5S
Molecular Weight539.70 g/mol
Exact Mass539.25
IUPAC Name5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCc2cc(C(=O)NCc3ccc(CN4CCCC4)cc3)co2)c(C)c1
InChIInChI=1S/C29H37N3O5S/c1-21-15-27(36-4)16-22(2)28(21)38(34,35)31(3)14-11-26-17-25(20-37-26)29(33)30-18-23-7-9-24(10-8-23)19-32-12-5-6-13-32/h7-10,15-17,20H,5-6,11-14,18-19H2,1-4H3,(H,30,33)
InChIKeyUBXJMPMFOHLWNX-UHFFFAOYSA-N
XLogP4.29
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide?
The IUPAC name of 5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide (CID 123840592) is 5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide.
What is the SMILES notation for 5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide?
The canonical SMILES for 5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide is COc1cc(C)c(S(=O)(=O)N(C)CCc2cc(C(=O)NCc3ccc(CN4CCCC4)cc3)co2)c(C)c1.
What is the InChIKey of 5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide?
The InChIKey is UBXJMPMFOHLWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-21-15-27(36-4)16-22(2)28(21)38(34,35)31(3)14-11-26-17-25(20-37-26)29(33)30-18-23-7-9-24(10-8-23)19-32-12-5-6-13-32/h7-10,15-17,20H,5-6,11-14,18-19H2,1-4H3,(H,30,33).
What are the key properties of 5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide?
5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide has a molecular weight of 539.70 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide is sourced from PubChem (CID 123840592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).