(S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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

C75H94F9N7O9S4 — CID 158767651

IUPAC(S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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)N2.CC(C)(C)[S@](=O)N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1.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
InChIInChI=1S/C29H34F3N3O5S2.C27H33F3N2O3S.C19H27F3N2OS/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;1-27(2,3)36(34)31-25(14-18-13-23(29)24(30)15-22(18)28)19-11-20-9-10-21(12-19)32(20)26(33)35-16-17-7-5-4-6-8-17;1-19(2,3)26(25)24-18(12-6-13-4-5-14(7-12)23-13)9-11-8-16(21)17(22)10-15(11)20/h4-7,14,16,18-20,26,33H,8-13,15H2,1-3H3;4-8,13,15,19-21,25,31H,9-12,14,16H2,1-3H3;8,10,12-14,18,23-24H,4-7,9H2,1-3H3/t18?,19-,20+,26-,41+;19?,20-,21+,25-,36+;12?,13-,14+,18-,26+/m111/s1
InChIKeyIPLQOUCSTBCMRX-GIRVSHPFSA-N
MW1536.87 g/mol
LogP13.18
Rot. Bonds21

About (S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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

(S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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 158767651) has the molecular formula C75H94F9N7O9S4 and a molecular weight of 1536.87 g/mol. Its IUPAC name is (S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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 Name(S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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 CID158767651
Molecular FormulaC75H94F9N7O9S4
Molecular Weight1536.87 g/mol
Exact Mass1535.59
IUPAC Name(S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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)N2.CC(C)(C)[S@](=O)N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1.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
InChIInChI=1S/C29H34F3N3O5S2.C27H33F3N2O3S.C19H27F3N2OS/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;1-27(2,3)36(34)31-25(14-18-13-23(29)24(30)15-22(18)28)19-11-20-9-10-21(12-19)32(20)26(33)35-16-17-7-5-4-6-8-17;1-19(2,3)26(25)24-18(12-6-13-4-5-14(7-12)23-13)9-11-8-16(21)17(22)10-15(11)20/h4-7,14,16,18-20,26,33H,8-13,15H2,1-3H3;4-8,13,15,19-21,25,31H,9-12,14,16H2,1-3H3;8,10,12-14,18,23-24H,4-7,9H2,1-3H3/t18?,19-,20+,26-,41+;19?,20-,21+,25-,36+;12?,13-,14+,18-,26+/m111/s1
InChIKeyIPLQOUCSTBCMRX-GIRVSHPFSA-N
XLogP13.18
TPSA203.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001536.87
LogP ≤ 513.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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 (S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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 158767651) is (S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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 (S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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 (S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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)N2.CC(C)(C)[S@](=O)N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1.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 (S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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 IPLQOUCSTBCMRX-GIRVSHPFSA-N. The full InChI is InChI=1S/C29H34F3N3O5S2.C27H33F3N2O3S.C19H27F3N2OS/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;1-27(2,3)36(34)31-25(14-18-13-23(29)24(30)15-22(18)28)19-11-20-9-10-21(12-19)32(20)26(33)35-16-17-7-5-4-6-8-17;1-19(2,3)26(25)24-18(12-6-13-4-5-14(7-12)23-13)9-11-8-16(21)17(22)10-15(11)20/h4-7,14,16,18-20,26,33H,8-13,15H2,1-3H3;4-8,13,15,19-21,25,31H,9-12,14,16H2,1-3H3;8,10,12-14,18,23-24H,4-7,9H2,1-3H3/t18?,19-,20+,26-,41+;19?,20-,21+,25-,36+;12?,13-,14+,18-,26+/m111/s1.
What are the key properties of (S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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?
(S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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 1536.87 g/mol, XLogP of 13.18, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R)-1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(S)-N-[(1R)-1-[(1S,5R)-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 158767651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).