9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

C24H34F3N3O5S — CID 155858007

IUPAC9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)C2(CCN(C)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N3O3S.C2HF3O2/c1-18(2)15-24-16-21(22(17-24)11-12-23(3)20(22)26)9-13-25(14-10-21)29(27,28)19-7-5-4-6-8-19;3-2(4,5)1(6)7/h4-8,18H,9-17H2,1-3H3;(H,6,7)
InChIKeyXDNHAZMEQSBDOW-UHFFFAOYSA-N
MW533.61 g/mol
LogP2.91
Rot. Bonds4

About 9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155858007) has the molecular formula C24H34F3N3O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
PubChem CID155858007
Molecular FormulaC24H34F3N3O5S
Molecular Weight533.61 g/mol
Exact Mass533.22
IUPAC Name9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)C2(CCN(C)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N3O3S.C2HF3O2/c1-18(2)15-24-16-21(22(17-24)11-12-23(3)20(22)26)9-13-25(14-10-21)29(27,28)19-7-5-4-6-8-19;3-2(4,5)1(6)7/h4-8,18H,9-17H2,1-3H3;(H,6,7)
InChIKeyXDNHAZMEQSBDOW-UHFFFAOYSA-N
XLogP2.91
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-13-(2-methylpropyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155877552
(5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439736
9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155879510
(3aR,6aS)-1'-(benzenesulfonyl)-5-(3-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155867513
3-methyl-13-(2-methylpropyl)-9-(2-thiophen-3-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131638352
3-ethyl-9-(4-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155842372
(5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439756
(5R)-9-(4-methylphenyl)sulfonyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97415773
9-[(3-methoxyphenyl)methyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155875364
13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155829333
3-methyl-9-(pyridine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155841325
9-(3,5-dimethylbenzoyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155835909

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (CID 155858007) is 9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is CC(C)CN1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)C2(CCN(C)C2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is XDNHAZMEQSBDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S.C2HF3O2/c1-18(2)15-24-16-21(22(17-24)11-12-23(3)20(22)26)9-13-25(14-10-21)29(27,28)19-7-5-4-6-8-19;3-2(4,5)1(6)7/h4-8,18H,9-17H2,1-3H3;(H,6,7).
What are the key properties of 9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 533.61 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155858007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).