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

C38H42N2O4S2 — CID 102435340

IUPAC(2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2C=C([C@H]3CC[C@@H](CCc4ccccc4)N3S(=O)(=O)c3ccc(C)cc3)C[C@H]2CCc2ccccc2)cc1
InChIInChI=1S/C38H42N2O4S2/c1-29-13-22-36(23-14-29)45(41,42)39-28-33(27-35(39)20-18-32-11-7-4-8-12-32)38-26-21-34(19-17-31-9-5-3-6-10-31)40(38)46(43,44)37-24-15-30(2)16-25-37/h3-16,22-25,28,34-35,38H,17-21,26-27H2,1-2H3/t34-,35-,38-/m1/s1
InChIKeyDXUAAYXJQLDUFA-SKCCLWIMSA-N
MW654.90 g/mol
LogP7.44
Rot. Bonds11

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

(2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole (PubChem CID 102435340) has the molecular formula C38H42N2O4S2 and a molecular weight of 654.90 g/mol. Its IUPAC name is (2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole.

Molecular Properties

Compound Name(2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole
PubChem CID102435340
Molecular FormulaC38H42N2O4S2
Molecular Weight654.90 g/mol
Exact Mass654.26
IUPAC Name(2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2C=C([C@H]3CC[C@@H](CCc4ccccc4)N3S(=O)(=O)c3ccc(C)cc3)C[C@H]2CCc2ccccc2)cc1
InChIInChI=1S/C38H42N2O4S2/c1-29-13-22-36(23-14-29)45(41,42)39-28-33(27-35(39)20-18-32-11-7-4-8-12-32)38-26-21-34(19-17-31-9-5-3-6-10-31)40(38)46(43,44)37-24-15-30(2)16-25-37/h3-16,22-25,28,34-35,38H,17-21,26-27H2,1-2H3/t34-,35-,38-/m1/s1
InChIKeyDXUAAYXJQLDUFA-SKCCLWIMSA-N
XLogP7.44
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole with MolForge

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Related Compounds

(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
1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one
CID 102236049
(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
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 135070212
2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102099481
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 10292985
1-(4-fluorophenyl)sulfonyl-2-[2-(4-methylphenyl)ethyl]piperidine
CID 142470254
2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 22250478
[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 22250435
(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-yl-2,3-dihydropyrrole
CID 12023220

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole?
The IUPAC name of (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) is (2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole.
What is the SMILES notation for (2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole?
The canonical SMILES for (2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole is Cc1ccc(S(=O)(=O)N2C=C([C@H]3CC[C@@H](CCc4ccccc4)N3S(=O)(=O)c3ccc(C)cc3)C[C@H]2CCc2ccccc2)cc1.
What is the InChIKey of (2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole?
The InChIKey is DXUAAYXJQLDUFA-SKCCLWIMSA-N. The full InChI is InChI=1S/C38H42N2O4S2/c1-29-13-22-36(23-14-29)45(41,42)39-28-33(27-35(39)20-18-32-11-7-4-8-12-32)38-26-21-34(19-17-31-9-5-3-6-10-31)40(38)46(43,44)37-24-15-30(2)16-25-37/h3-16,22-25,28,34-35,38H,17-21,26-27H2,1-2H3/t34-,35-,38-/m1/s1.
What are the key properties of (2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole?
(2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole has a molecular weight of 654.90 g/mol, XLogP of 7.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methylphenyl)sulfonyl-4-[(2R,5R)-1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-2-yl]-2-(2-phenylethyl)-2,3-dihydropyrrole is sourced from PubChem (CID 102435340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).