2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide

C27H35FN4O5S — CID 155780892

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESC[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)c2F)CCO1
InChIInChI=1S/C27H35FN4O5S/c1-19-18-32(13-15-37-19)23-4-2-3-22(25(23)28)29-26(34)21-6-5-20(30-38(35,36)16-14-33)17-24(21)31-11-9-27(7-8-27)10-12-31/h2-6,17,19,30,33H,7-16,18H2,1H3,(H,29,34)/t19-/m1/s1
InChIKeyYMJXDLNQYWVVEY-LJQANCHMSA-N
MW546.67 g/mol
LogP3.42
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 155780892) has the molecular formula C27H35FN4O5S and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID155780892
Molecular FormulaC27H35FN4O5S
Molecular Weight546.67 g/mol
Exact Mass546.23
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESC[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)c2F)CCO1
InChIInChI=1S/C27H35FN4O5S/c1-19-18-32(13-15-37-19)23-4-2-3-22(25(23)28)29-26(34)21-6-5-20(30-38(35,36)16-14-33)17-24(21)31-11-9-27(7-8-27)10-12-31/h2-6,17,19,30,33H,7-16,18H2,1H3,(H,29,34)/t19-/m1/s1
InChIKeyYMJXDLNQYWVVEY-LJQANCHMSA-N
XLogP3.42
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[1-(2-methylmorpholin-4-yl)-2-oxo-3-pyridinyl]benzamide
CID 170791208
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[6-[(2S)-2-methylmorpholin-4-yl]-5-methylsulfanyl-2-pyridinyl]benzamide
CID 170179435
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171835920
4-(6-azaspiro[2.5]octan-6-yl)-6-(2-hydroxyethylsulfonylamino)-N-[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]pyridine-3-carboxamide
CID 146718259
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170791810
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171647908
N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
CID 177197204
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-1-methyl-7-[(2R)-2-methylmorpholin-4-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide
CID 176791754
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170791568
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide
CID 171647919
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-6-yl)benzamide
CID 170791336
4-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-6-(2-hydroxyethylsulfonylamino)pyridine-3-carboxamide
CID 170179347

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 155780892) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide is C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)c2F)CCO1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is YMJXDLNQYWVVEY-LJQANCHMSA-N. The full InChI is InChI=1S/C27H35FN4O5S/c1-19-18-32(13-15-37-19)23-4-2-3-22(25(23)28)29-26(34)21-6-5-20(30-38(35,36)16-14-33)17-24(21)31-11-9-27(7-8-27)10-12-31/h2-6,17,19,30,33H,7-16,18H2,1H3,(H,29,34)/t19-/m1/s1.
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 546.67 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 155780892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).