N-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide

C30H29I2N3O4S2 — CID 24764432

IUPACN-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1ccc(I)cc1)[C@H]1CNC[C@@H]1N(Cc1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H29I2N3O4S2/c31-25-15-11-23(12-16-25)21-34(40(36,37)27-7-3-1-4-8-27)29-19-33-20-30(29)35(22-24-13-17-26(32)18-14-24)41(38,39)28-9-5-2-6-10-28/h1-18,29-30,33H,19-22H2/t29-,30-/m0/s1
InChIKeyALNICVDMFYPVLU-KYJUHHDHSA-N
MW813.52 g/mol
LogP5.32
Rot. Bonds10

About N-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide

N-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide (PubChem CID 24764432) has the molecular formula C30H29I2N3O4S2 and a molecular weight of 813.52 g/mol. Its IUPAC name is N-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide
PubChem CID24764432
Molecular FormulaC30H29I2N3O4S2
Molecular Weight813.52 g/mol
Exact Mass812.97
IUPAC NameN-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1ccc(I)cc1)[C@H]1CNC[C@@H]1N(Cc1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H29I2N3O4S2/c31-25-15-11-23(12-16-25)21-34(40(36,37)27-7-3-1-4-8-27)29-19-33-20-30(29)35(22-24-13-17-26(32)18-14-24)41(38,39)28-9-5-2-6-10-28/h1-18,29-30,33H,19-22H2/t29-,30-/m0/s1
InChIKeyALNICVDMFYPVLU-KYJUHHDHSA-N
XLogP5.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N'-(3s,4s)-Pyrrolidine-3,4-Diylbis(4-Amino-N-Benzylbenzenesulfonamide)
CID 24764427
N,N'-(3s,4s)-Pyrrolidine-3,4-Diylbis(N-Benzylbenzenesulfonamide)
CID 24764424
N,N'-(3s,4s)-Pyrrolidine-3,4-Diylbis(N-Benzyl-2-Chlorobenzenesulfonamide)
CID 24764433
N-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide;hydrochloride
CID 24828556
N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride
CID 24828557
N-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride
CID 24829089
N-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride
CID 24829209
N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide;hydrochloride
CID 24829211
4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride
CID 45263777
Methylruthenium(3+) chloride ((1S,2S)-1,2-diphenyl-2-((3-phenylpropyl)azanidyl)ethyl)((4-methylphenyl)sulfonyl)azanide (1:1:1)
CID 117064589
N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide
CID 24828558
N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride
CID 24829088

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide?
The IUPAC name of N-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide (CID 24764432) is N-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide is O=S(=O)(c1ccccc1)N(Cc1ccc(I)cc1)[C@H]1CNC[C@@H]1N(Cc1ccc(I)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide?
The InChIKey is ALNICVDMFYPVLU-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H29I2N3O4S2/c31-25-15-11-23(12-16-25)21-34(40(36,37)27-7-3-1-4-8-27)29-19-33-20-30(29)35(22-24-13-17-26(32)18-14-24)41(38,39)28-9-5-2-6-10-28/h1-18,29-30,33H,19-22H2/t29-,30-/m0/s1.
What are the key properties of N-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide?
N-[(3S,4S)-4-[benzenesulfonyl-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide has a molecular weight of 813.52 g/mol, XLogP of 5.32, 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-[(4-iodophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-iodophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 24764432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).