(2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole

C28H36N8O4S2 — CID 139259194

IUPAC(2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2C=C([C@H]3CC[C@@H](CCCN=[N+]=[N-])N3S(=O)(=O)c3ccc(C)cc3)C[C@H]2CCCN=[N+]=[N-])cc1
InChIInChI=1S/C28H36N8O4S2/c1-21-7-12-26(13-8-21)41(37,38)35-20-23(19-25(35)6-4-18-32-34-30)28-16-11-24(5-3-17-31-33-29)36(28)42(39,40)27-14-9-22(2)10-15-27/h7-10,12-15,20,24-25,28H,3-6,11,16-19H2,1-2H3/t24-,25-,28-/m1/s1
InChIKeySXOZDTDWDIABQR-INNMJMHTSA-N
MW612.78 g/mol
LogP6.35
Rot. Bonds13

About (2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole

(2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole (PubChem CID 139259194) has the molecular formula C28H36N8O4S2 and a molecular weight of 612.78 g/mol. Its IUPAC name is (2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name(2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
PubChem CID139259194
Molecular FormulaC28H36N8O4S2
Molecular Weight612.78 g/mol
Exact Mass612.23
IUPAC Name(2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2C=C([C@H]3CC[C@@H](CCCN=[N+]=[N-])N3S(=O)(=O)c3ccc(C)cc3)C[C@H]2CCCN=[N+]=[N-])cc1
InChIInChI=1S/C28H36N8O4S2/c1-21-7-12-26(13-8-21)41(37,38)35-20-23(19-25(35)6-4-18-32-34-30)28-16-11-24(5-3-17-31-33-29)36(28)42(39,40)27-14-9-22(2)10-15-27/h7-10,12-15,20,24-25,28H,3-6,11,16-19H2,1-2H3/t24-,25-,28-/m1/s1
InChIKeySXOZDTDWDIABQR-INNMJMHTSA-N
XLogP6.35
TPSA172.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole
CID 102435340
(2S)-1-(4-methylphenyl)sulfonyl-4-[(2R,5S)-1-(4-methylphenyl)sulfonyl-5-naphthalen-1-ylpyrrolidin-2-yl]-2-naphthalen-1-yl-2,3-dihydropyrrole
CID 102435342
3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 10292985
2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 22250478
(2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 23986304
2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102099481
2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 10201316
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
2-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]tetrazole
CID 22250490
3-azidopropyl 4-methylbenzenesulfonate
CID 10753505

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
The IUPAC name of (2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole (CID 139259194) is (2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole.
What is the SMILES notation for (2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
The canonical SMILES for (2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole is Cc1ccc(S(=O)(=O)N2C=C([C@H]3CC[C@@H](CCCN=[N+]=[N-])N3S(=O)(=O)c3ccc(C)cc3)C[C@H]2CCCN=[N+]=[N-])cc1.
What is the InChIKey of (2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
The InChIKey is SXOZDTDWDIABQR-INNMJMHTSA-N. The full InChI is InChI=1S/C28H36N8O4S2/c1-21-7-12-26(13-8-21)41(37,38)35-20-23(19-25(35)6-4-18-32-34-30)28-16-11-24(5-3-17-31-33-29)36(28)42(39,40)27-14-9-22(2)10-15-27/h7-10,12-15,20,24-25,28H,3-6,11,16-19H2,1-2H3/t24-,25-,28-/m1/s1.
What are the key properties of (2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
(2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole has a molecular weight of 612.78 g/mol, XLogP of 6.35, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-azidopropyl)-4-[(2R,5R)-5-(3-azidopropyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole is sourced from PubChem (CID 139259194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).