[(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone

C20H28BrFN2O5S2 — CID 45258524

IUPAC[(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone
SMILESCCSC(SCC)[C@@H]1CC(F)CN1C(=O)c1cc(OC)c(OCCCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C20H28BrFN2O5S2/c1-4-30-20(31-5-2)16-9-13(22)12-23(16)19(25)14-10-17(28-3)18(29-8-6-7-21)11-15(14)24(26)27/h10-11,13,16,20H,4-9,12H2,1-3H3/t13?,16-/m0/s1
InChIKeyGTVOYKAMRDHZCQ-VYIIXAMBSA-N
MW539.49 g/mol
LogP5.15
Rot. Bonds12

About [(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone

[(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone (PubChem CID 45258524) has the molecular formula C20H28BrFN2O5S2 and a molecular weight of 539.49 g/mol. Its IUPAC name is [(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone
PubChem CID45258524
Molecular FormulaC20H28BrFN2O5S2
Molecular Weight539.49 g/mol
Exact Mass538.06
IUPAC Name[(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone
SMILESCCSC(SCC)[C@@H]1CC(F)CN1C(=O)c1cc(OC)c(OCCCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C20H28BrFN2O5S2/c1-4-30-20(31-5-2)16-9-13(22)12-23(16)19(25)14-10-17(28-3)18(29-8-6-7-21)11-15(14)24(26)27/h10-11,13,16,20H,4-9,12H2,1-3H3/t13?,16-/m0/s1
InChIKeyGTVOYKAMRDHZCQ-VYIIXAMBSA-N
XLogP5.15
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(5-bromopentoxy)-5-methoxy-2-nitrophenyl]methanone
CID 46901957
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
[4-(7-bromoheptoxy)-5-methoxy-2-nitrophenyl]-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 77259395
[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 67282754
5-[(2S)-2-[bis(ethylsulfanyl)methyl]-4,4-difluoropyrrolidine-1-carbonyl]-2-butoxy-4-nitrobenzaldehyde
CID 88999603
(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87591493
[(6aS,8R)-3-[4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butoxy]-2-methoxy-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] acetate
CID 18714162
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone
CID 102244894
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529
(E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 46934360
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(methoxymethoxy)-5-methyl-2-nitrophenyl]methanone
CID 88530602
(2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87981167

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone?
The IUPAC name of [(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone (CID 45258524) is [(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone.
What is the SMILES notation for [(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone?
The canonical SMILES for [(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone is CCSC(SCC)[C@@H]1CC(F)CN1C(=O)c1cc(OC)c(OCCCBr)cc1[N+](=O)[O-].
What is the InChIKey of [(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone?
The InChIKey is GTVOYKAMRDHZCQ-VYIIXAMBSA-N. The full InChI is InChI=1S/C20H28BrFN2O5S2/c1-4-30-20(31-5-2)16-9-13(22)12-23(16)19(25)14-10-17(28-3)18(29-8-6-7-21)11-15(14)24(26)27/h10-11,13,16,20H,4-9,12H2,1-3H3/t13?,16-/m0/s1.
What are the key properties of [(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone?
[(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone has a molecular weight of 539.49 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone is sourced from PubChem (CID 45258524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).