N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide

C30H31N3O4S2 — CID 24764424

IUPACN-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H31N3O4S2/c34-38(35,27-17-9-3-10-18-27)32(23-25-13-5-1-6-14-25)29-21-31-22-30(29)33(24-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28/h1-20,29-31H,21-24H2/t29-,30-/m0/s1
InChIKeyFEURULQIDNOEMF-KYJUHHDHSA-N
MW561.73 g/mol
LogP4.11
Rot. Bonds10

About N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide

N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide (PubChem CID 24764424) has the molecular formula C30H31N3O4S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide
PubChem CID24764424
Molecular FormulaC30H31N3O4S2
Molecular Weight561.73 g/mol
Exact Mass561.18
IUPAC NameN-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H31N3O4S2/c34-38(35,27-17-9-3-10-18-27)32(23-25-13-5-1-6-14-25)29-21-31-22-30(29)33(24-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28/h1-20,29-31H,21-24H2/t29-,30-/m0/s1
InChIKeyFEURULQIDNOEMF-KYJUHHDHSA-N
XLogP4.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide?
The IUPAC name of N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide (CID 24764424) is N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide?
The canonical SMILES for N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide is O=S(=O)(c1ccccc1)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide?
The InChIKey is FEURULQIDNOEMF-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H31N3O4S2/c34-38(35,27-17-9-3-10-18-27)32(23-25-13-5-1-6-14-25)29-21-31-22-30(29)33(24-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28/h1-20,29-31H,21-24H2/t29-,30-/m0/s1.
What are the key properties of N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide?
N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide has a molecular weight of 561.73 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide is sourced from PubChem (CID 24764424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).