6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C23H25FN4O5S — CID 44515308

IUPAC6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCNC(N)=O)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C23H25FN4O5S/c1-26-22(29)20-17-11-16(13-3-4-13)18(28(34(2,31)32)10-9-27-23(25)30)12-19(17)33-21(20)14-5-7-15(24)8-6-14/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,26,29)(H3,25,27,30)
InChIKeyKVEYGKYFZCLCOX-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.91
Rot. Bonds8

About 6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 44515308) has the molecular formula C23H25FN4O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is 6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID44515308
Molecular FormulaC23H25FN4O5S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCNC(N)=O)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C23H25FN4O5S/c1-26-22(29)20-17-11-16(13-3-4-13)18(28(34(2,31)32)10-9-27-23(25)30)12-19(17)33-21(20)14-5-7-15(24)8-6-14/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,26,29)(H3,25,27,30)
InChIKeyKVEYGKYFZCLCOX-UHFFFAOYSA-N
XLogP2.91
TPSA134.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 44515308) is 6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCNC(N)=O)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of 6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is KVEYGKYFZCLCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S/c1-26-22(29)20-17-11-16(13-3-4-13)18(28(34(2,31)32)10-9-27-23(25)30)12-19(17)33-21(20)14-5-7-15(24)8-6-14/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,26,29)(H3,25,27,30).
What are the key properties of 6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(carbamoylamino)ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 44515308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).