(2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C40H42Br2N4O6S2 — CID 91106777

IUPAC(2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCCc1cc(Br)ccc1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Br)cc3CC)cc2)cc1
InChIInChI=1S/C40H42Br2N4O6S2/c1-3-29-25-31(41)15-21-37(29)53(49,50)45-23-5-7-35(45)39(47)43-33-17-11-27(12-18-33)9-10-28-13-19-34(20-14-28)44-40(48)36-8-6-24-46(36)54(51,52)38-22-16-32(42)26-30(38)4-2/h9-22,25-26,35-36H,3-8,23-24H2,1-2H3,(H,43,47)(H,44,48)/t35-,36-/m0/s1
InChIKeyAWUDJXUMYONVPF-ZPGRZCPFSA-N
MW898.74 g/mol
LogP8.09
Rot. Bonds12

About (2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 91106777) has the molecular formula C40H42Br2N4O6S2 and a molecular weight of 898.74 g/mol. Its IUPAC name is (2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID91106777
Molecular FormulaC40H42Br2N4O6S2
Molecular Weight898.74 g/mol
Exact Mass896.09
IUPAC Name(2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCCc1cc(Br)ccc1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Br)cc3CC)cc2)cc1
InChIInChI=1S/C40H42Br2N4O6S2/c1-3-29-25-31(41)15-21-37(29)53(49,50)45-23-5-7-35(45)39(47)43-33-17-11-27(12-18-33)9-10-28-13-19-34(20-14-28)44-40(48)36-8-6-24-46(36)54(51,52)38-22-16-32(42)26-30(38)4-2/h9-22,25-26,35-36H,3-8,23-24H2,1-2H3,(H,43,47)(H,44,48)/t35-,36-/m0/s1
InChIKeyAWUDJXUMYONVPF-ZPGRZCPFSA-N
XLogP8.09
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.74
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[(E)-2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768742
1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 6735653
(2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 91970942
1-(4-bromophenyl)sulfonyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24617132
(2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 139191952
(2S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 1487032
1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 24617125
(2S)-N-(4-bromophenyl)-1-propylsulfonylpiperidine-2-carboxamide
CID 51962204
N-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18846716
(2R)-1-(2-ethylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91187579
(2S)-1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768691
(2R)-1-(4-bromophenyl)sulfonyl-N-(3-ethylphenyl)piperidine-2-carboxamide
CID 92887782

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 91106777) is (2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is CCc1cc(Br)ccc1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Br)cc3CC)cc2)cc1.
What is the InChIKey of (2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is AWUDJXUMYONVPF-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H42Br2N4O6S2/c1-3-29-25-31(41)15-21-37(29)53(49,50)45-23-5-7-35(45)39(47)43-33-17-11-27(12-18-33)9-10-28-13-19-34(20-14-28)44-40(48)36-8-6-24-46(36)54(51,52)38-22-16-32(42)26-30(38)4-2/h9-22,25-26,35-36H,3-8,23-24H2,1-2H3,(H,43,47)(H,44,48)/t35-,36-/m0/s1.
What are the key properties of (2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 898.74 g/mol, XLogP of 8.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91106777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).