N-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide

C22H31N3O4S2 — CID 11525569

IUPACN-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide
SMILESCCN1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2)C1
InChIInChI=1S/C22H31N3O4S2/c1-5-25-14-21(22(15-25)24-31(28,29)16(2)3)18-11-9-17(10-12-18)19-7-6-8-20(13-19)23-30(4,26)27/h6-13,16,21-24H,5,14-15H2,1-4H3/t21-,22+/m1/s1
InChIKeyWFNJLQOIUGZSCZ-YADHBBJMSA-N
MW465.64 g/mol
LogP2.84
Rot. Bonds8

About N-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide

N-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide (PubChem CID 11525569) has the molecular formula C22H31N3O4S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide
PubChem CID11525569
Molecular FormulaC22H31N3O4S2
Molecular Weight465.64 g/mol
Exact Mass465.18
IUPAC NameN-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide
SMILESCCN1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2)C1
InChIInChI=1S/C22H31N3O4S2/c1-5-25-14-21(22(15-25)24-31(28,29)16(2)3)18-11-9-17(10-12-18)19-7-6-8-20(13-19)23-30(4,26)27/h6-13,16,21-24H,5,14-15H2,1-4H3/t21-,22+/m1/s1
InChIKeyWFNJLQOIUGZSCZ-YADHBBJMSA-N
XLogP2.84
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide (CID 11525569) is N-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide is CCN1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2)C1.
What is the InChIKey of N-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide?
The InChIKey is WFNJLQOIUGZSCZ-YADHBBJMSA-N. The full InChI is InChI=1S/C22H31N3O4S2/c1-5-25-14-21(22(15-25)24-31(28,29)16(2)3)18-11-9-17(10-12-18)19-7-6-8-20(13-19)23-30(4,26)27/h6-13,16,21-24H,5,14-15H2,1-4H3/t21-,22+/m1/s1.
What are the key properties of N-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide?
N-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide has a molecular weight of 465.64 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-ethyl-4-[4-[3-(methanesulfonamido)phenyl]phenyl]pyrrolidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 11525569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).