methyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate

C18H20N2O6S2 — CID 54556361

IUPACmethyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](NS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20N2O6S2/c1-26-18(21)17-12-14(19-27(22,23)15-8-4-2-5-9-15)13-20(17)28(24,25)16-10-6-3-7-11-16/h2-11,14,17,19H,12-13H2,1H3/t14-,17+/m0/s1
InChIKeyZNLFABXBOLALIF-WMLDXEAASA-N
MW424.50 g/mol
LogP0.97
Rot. Bonds6

About methyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate

methyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate (PubChem CID 54556361) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate
PubChem CID54556361
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC Namemethyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](NS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20N2O6S2/c1-26-18(21)17-12-14(19-27(22,23)15-8-4-2-5-9-15)13-20(17)28(24,25)16-10-6-3-7-11-16/h2-11,14,17,19H,12-13H2,1H3/t14-,17+/m0/s1
InChIKeyZNLFABXBOLALIF-WMLDXEAASA-N
XLogP0.97
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate (CID 54556361) is methyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@H](NS(=O)(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is ZNLFABXBOLALIF-WMLDXEAASA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-26-18(21)17-12-14(19-27(22,23)15-8-4-2-5-9-15)13-20(17)28(24,25)16-10-6-3-7-11-16/h2-11,14,17,19H,12-13H2,1H3/t14-,17+/m0/s1.
What are the key properties of methyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
methyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-(benzenesulfonamido)-1-(benzenesulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 54556361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).