N-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

C29H34F3N3O5S2 — CID 66939925

IUPACN-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H34F3N3O5S2/c1-29(2,3)41(38)33-26(15-17-14-24(31)25(32)16-23(17)30)18-12-19-8-9-20(13-18)35(19)42(39,40)11-10-34-27(36)21-6-4-5-7-22(21)28(34)37/h4-7,14,16,18-20,26,33H,8-13,15H2,1-3H3/t18?,19-,20+,26-,41?/m0/s1
InChIKeyUHXOIGAJPZGFBZ-DXUCZPFRSA-N
MW625.74 g/mol
LogP3.94
Rot. Bonds9

About N-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 66939925) has the molecular formula C29H34F3N3O5S2 and a molecular weight of 625.74 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID66939925
Molecular FormulaC29H34F3N3O5S2
Molecular Weight625.74 g/mol
Exact Mass625.19
IUPAC NameN-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H34F3N3O5S2/c1-29(2,3)41(38)33-26(15-17-14-24(31)25(32)16-23(17)30)18-12-19-8-9-20(13-18)35(19)42(39,40)11-10-34-27(36)21-6-4-5-7-22(21)28(34)37/h4-7,14,16,18-20,26,33H,8-13,15H2,1-3H3/t18?,19-,20+,26-,41?/m0/s1
InChIKeyUHXOIGAJPZGFBZ-DXUCZPFRSA-N
XLogP3.94
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.74
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 66939925) is N-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is UHXOIGAJPZGFBZ-DXUCZPFRSA-N. The full InChI is InChI=1S/C29H34F3N3O5S2/c1-29(2,3)41(38)33-26(15-17-14-24(31)25(32)16-23(17)30)18-12-19-8-9-20(13-18)35(19)42(39,40)11-10-34-27(36)21-6-4-5-7-22(21)28(34)37/h4-7,14,16,18-20,26,33H,8-13,15H2,1-3H3/t18?,19-,20+,26-,41?/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 625.74 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,5S)-8-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 66939925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).