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

C30H32ClN3O4S2 — CID 24829088

IUPACN-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H31N3O4S2.ClH/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;1H/t29-,30-;/m0./s1
InChIKeyYSVSLNAKXAFLEZ-PNHSAAKESA-N
MW598.19 g/mol
LogP4.53
Rot. Bonds10

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

N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride (PubChem CID 24829088) has the molecular formula C30H32ClN3O4S2 and a molecular weight of 598.19 g/mol. Its IUPAC name is N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride
PubChem CID24829088
Molecular FormulaC30H32ClN3O4S2
Molecular Weight598.19 g/mol
Exact Mass597.15
IUPAC NameN-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H31N3O4S2.ClH/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;1H/t29-,30-;/m0./s1
InChIKeyYSVSLNAKXAFLEZ-PNHSAAKESA-N
XLogP4.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.19
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide)
CID 24883483
N-{2-[cyclohexyl(methyl)amino]-2-phenylethyl}benzenesulfonamide
CID 23604897
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
N-[1-(benzylamino)-2-methylpropan-2-yl]benzenesulfonamide
CID 2303447

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride (CID 24829088) is N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is YSVSLNAKXAFLEZ-PNHSAAKESA-N. The full InChI is InChI=1S/C30H31N3O4S2.ClH/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;1H/t29-,30-;/m0./s1.
What are the key properties of N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride?
N-[(3S,4S)-4-[benzenesulfonyl(benzyl)amino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride has a molecular weight of 598.19 g/mol, XLogP of 4.53, 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;hydrochloride is sourced from PubChem (CID 24829088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).