N-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)

C26H37F6N3O7S — CID 155839472

IUPACN-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)NC1CCN(CC2CCOCC2)CC12CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H35N3O3S.2C2HF3O2/c1-29(26,27)23-21-7-11-24(16-20-8-13-28-14-9-20)17-22(21)10-12-25(18-22)15-19-5-3-2-4-6-19;2*3-2(4,5)1(6)7/h2-6,20-21,23H,7-18H2,1H3;2*(H,6,7)
InChIKeyORMKYTPUIIDXQK-UHFFFAOYSA-N
MW649.65 g/mol
LogP3.20
Rot. Bonds6

About N-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)

N-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839472) has the molecular formula C26H37F6N3O7S and a molecular weight of 649.65 g/mol. Its IUPAC name is N-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839472
Molecular FormulaC26H37F6N3O7S
Molecular Weight649.65 g/mol
Exact Mass649.23
IUPAC NameN-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)NC1CCN(CC2CCOCC2)CC12CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H35N3O3S.2C2HF3O2/c1-29(26,27)23-21-7-11-24(16-20-8-13-28-14-9-20)17-22(21)10-12-25(18-22)15-19-5-3-2-4-6-19;2*3-2(4,5)1(6)7/h2-6,20-21,23H,7-18H2,1H3;2*(H,6,7)
InChIKeyORMKYTPUIIDXQK-UHFFFAOYSA-N
XLogP3.20
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.65
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(4-Fluorophenyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744439
4-(Methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155824075
N-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155830004
N-(9-benzyl-3-oxa-9-azaspiro[5.5]undecan-5-yl)methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155833668
8-Benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155834167
N-[9-[(4-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155834459
N-[(3aR,7R,7aS)-2-[(4-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155836433
8-[(4-Methylphenyl)methyl]-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155840054
2-[(4-Fluorophenyl)methyl]-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155847015
N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155847332
N-[2-[(3aS,7aR)-5-[(4-methylphenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155847423
N-[9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155853409

Frequently Asked Questions

What is the IUPAC name of N-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 155839472) is N-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) is CS(=O)(=O)NC1CCN(CC2CCOCC2)CC12CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ORMKYTPUIIDXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3S.2C2HF3O2/c1-29(26,27)23-21-7-11-24(16-20-8-13-28-14-9-20)17-22(21)10-12-25(18-22)15-19-5-3-2-4-6-19;2*3-2(4,5)1(6)7/h2-6,20-21,23H,7-18H2,1H3;2*(H,6,7).
What are the key properties of N-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 649.65 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).