N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide

C28H36N4O6S — CID 177373033

IUPACN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C(Nc1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2)c1cc2c(c(N3CCOCC3)c1)OCC2
InChIInChI=1S/C28H36N4O6S/c33-12-16-39(35,36)30-22-1-2-23(24(19-22)31-8-6-28(4-5-28)7-9-31)29-27(34)21-17-20-3-13-38-26(20)25(18-21)32-10-14-37-15-11-32/h1-2,17-19,30,33H,3-16H2,(H,29,34)
InChIKeyQFBVQOJHWROANN-UHFFFAOYSA-N
MW556.69 g/mol
LogP2.82
Rot. Bonds8

About N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 177373033) has the molecular formula C28H36N4O6S and a molecular weight of 556.69 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID177373033
Molecular FormulaC28H36N4O6S
Molecular Weight556.69 g/mol
Exact Mass556.24
IUPAC NameN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C(Nc1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2)c1cc2c(c(N3CCOCC3)c1)OCC2
InChIInChI=1S/C28H36N4O6S/c33-12-16-39(35,36)30-22-1-2-23(24(19-22)31-8-6-28(4-5-28)7-9-31)29-27(34)21-17-20-3-13-38-26(20)25(18-21)32-10-14-37-15-11-32/h1-2,17-19,30,33H,3-16H2,(H,29,34)
InChIKeyQFBVQOJHWROANN-UHFFFAOYSA-N
XLogP2.82
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide (CID 177373033) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide is O=C(Nc1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2)c1cc2c(c(N3CCOCC3)c1)OCC2.
What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is QFBVQOJHWROANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6S/c33-12-16-39(35,36)30-22-1-2-23(24(19-22)31-8-6-28(4-5-28)7-9-31)29-27(34)21-17-20-3-13-38-26(20)25(18-21)32-10-14-37-15-11-32/h1-2,17-19,30,33H,3-16H2,(H,29,34).
What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-morpholin-4-yl-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 177373033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).