N-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C24H33N3O4S2 — CID 51967623

IUPACN-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCCN([C@@H]1CCN([C@@H](C)c2ccccc2)C1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C24H33N3O4S2/c1-3-27(22-15-18-25(19-22)20(2)21-9-5-4-6-10-21)33(30,31)24-13-11-23(12-14-24)32(28,29)26-16-7-8-17-26/h4-6,9-14,20,22H,3,7-8,15-19H2,1-2H3/t20-,22+/m0/s1
InChIKeyFIRMWNQRJIELSW-RBBKRZOGSA-N
MW491.68 g/mol
LogP3.32
Rot. Bonds8

About N-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 51967623) has the molecular formula C24H33N3O4S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is N-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID51967623
Molecular FormulaC24H33N3O4S2
Molecular Weight491.68 g/mol
Exact Mass491.19
IUPAC NameN-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCCN([C@@H]1CCN([C@@H](C)c2ccccc2)C1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C24H33N3O4S2/c1-3-27(22-15-18-25(19-22)20(2)21-9-5-4-6-10-21)33(30,31)24-13-11-23(12-14-24)32(28,29)26-16-7-8-17-26/h4-6,9-14,20,22H,3,7-8,15-19H2,1-2H3/t20-,22+/m0/s1
InChIKeyFIRMWNQRJIELSW-RBBKRZOGSA-N
XLogP3.32
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 51967625
N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]acetamide
CID 51091141
N-ethyl-8-methoxy-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]quinoline-5-sulfonamide
CID 98726467
1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-(1-phenylethyl)piperazine
CID 6737016
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide
CID 3223506
N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51686308
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 47068814
N,N-dimethyl-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 859979
N-ethyl-2-methoxy-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]acetamide
CID 98753200
N-ethyl-3-[methyl(phenyl)sulfamoyl]-N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]benzamide
CID 52908504
3-[ethyl-[1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 56526240
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
CID 113074042

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 51967623) is N-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is CCN([C@@H]1CCN([C@@H](C)c2ccccc2)C1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is FIRMWNQRJIELSW-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H33N3O4S2/c1-3-27(22-15-18-25(19-22)20(2)21-9-5-4-6-10-21)33(30,31)24-13-11-23(12-14-24)32(28,29)26-16-7-8-17-26/h4-6,9-14,20,22H,3,7-8,15-19H2,1-2H3/t20-,22+/m0/s1.
What are the key properties of N-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 491.68 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 51967623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).