(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

C42H38N2O4S2 — CID 102435342

IUPAC(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
SMILESCc1ccc(S(=O)(=O)N2C=C([C@H]3CC[C@@H](c4cccc5ccccc45)N3S(=O)(=O)c3ccc(C)cc3)C[C@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C42H38N2O4S2/c1-29-17-21-34(22-18-29)49(45,46)43-28-33(27-42(43)39-16-8-12-32-10-4-6-14-37(32)39)40-25-26-41(38-15-7-11-31-9-3-5-13-36(31)38)44(40)50(47,48)35-23-19-30(2)20-24-35/h3-24,28,40-42H,25-27H2,1-2H3/t40-,41+,42+/m1/s1
InChIKeyRSWZUBFMKRHGPC-IWSHAHEXSA-N
MW698.91 g/mol
LogP9.22
Rot. Bonds7

About (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

(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 (PubChem CID 102435342) has the molecular formula C42H38N2O4S2 and a molecular weight of 698.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102435342
Molecular FormulaC42H38N2O4S2
Molecular Weight698.91 g/mol
Exact Mass698.23
IUPAC Name(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
SMILESCc1ccc(S(=O)(=O)N2C=C([C@H]3CC[C@@H](c4cccc5ccccc45)N3S(=O)(=O)c3ccc(C)cc3)C[C@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C42H38N2O4S2/c1-29-17-21-34(22-18-29)49(45,46)43-28-33(27-42(43)39-16-8-12-32-10-4-6-14-37(32)39)40-25-26-41(38-15-7-11-31-9-3-5-13-36(31)38)44(40)50(47,48)35-23-19-30(2)20-24-35/h3-24,28,40-42H,25-27H2,1-2H3/t40-,41+,42+/m1/s1
InChIKeyRSWZUBFMKRHGPC-IWSHAHEXSA-N
XLogP9.22
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
CID 101217309
(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
(2S,4aR,7S,8aS)-7-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 46904377
(4aR,8aS)-1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 137465688
13,18-bis-(4-methylphenyl)sulfonyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene
CID 177415197
(2S)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 71663240
(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-yl-2,3-dihydropyrrole
CID 12023220
methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrol-5-yl]-2-phenylacetate
CID 122383834
(2R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856371
(2R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856499
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylazepane
CID 53096111

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(S(=O)(=O)N2C=C([C@H]3CC[C@@H](c4cccc5ccccc45)N3S(=O)(=O)c3ccc(C)cc3)C[C@H]2c2cccc3ccccc23)cc1.
What is the InChIKey of (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?
The InChIKey is RSWZUBFMKRHGPC-IWSHAHEXSA-N. The full InChI is InChI=1S/C42H38N2O4S2/c1-29-17-21-34(22-18-29)49(45,46)43-28-33(27-42(43)39-16-8-12-32-10-4-6-14-37(32)39)40-25-26-41(38-15-7-11-31-9-3-5-13-36(31)38)44(40)50(47,48)35-23-19-30(2)20-24-35/h3-24,28,40-42H,25-27H2,1-2H3/t40-,41+,42+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 698.91 g/mol, XLogP of 9.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102435342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).