N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide

C30H29Cl2N3O4S2 — CID 24764433

IUPACN-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide
SMILESO=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C30H29Cl2N3O4S2/c31-25-15-7-9-17-29(25)40(36,37)34(21-23-11-3-1-4-12-23)27-19-33-20-28(27)35(22-24-13-5-2-6-14-24)41(38,39)30-18-10-8-16-26(30)32/h1-18,27-28,33H,19-22H2/t27-,28-/m0/s1
InChIKeyLCDFLCDWPLFFSC-NSOVKSMOSA-N
MW630.62 g/mol
LogP5.42
Rot. Bonds10

About N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide

N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide (PubChem CID 24764433) has the molecular formula C30H29Cl2N3O4S2 and a molecular weight of 630.62 g/mol. Its IUPAC name is N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide
PubChem CID24764433
Molecular FormulaC30H29Cl2N3O4S2
Molecular Weight630.62 g/mol
Exact Mass629.10
IUPAC NameN-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide
SMILESO=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C30H29Cl2N3O4S2/c31-25-15-7-9-17-29(25)40(36,37)34(21-23-11-3-1-4-12-23)27-19-33-20-28(27)35(22-24-13-5-2-6-14-24)41(38,39)30-18-10-8-16-26(30)32/h1-18,27-28,33H,19-22H2/t27-,28-/m0/s1
InChIKeyLCDFLCDWPLFFSC-NSOVKSMOSA-N
XLogP5.42
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N4-Benzyl-N1-[(4-chlorophenyl)methyl]-N1-cyclopentylbenzene-1,4-disulfonamide
CID 1176971
1-N-benzyl-4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
CID 124080852
N,N'-(3s,4s)-Pyrrolidine-3,4-Diylbis(N-Benzylbenzenesulfonamide)
CID 24764424
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-(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
N,N'-(3s,4s)-Pyrrolidine-3,4-Diylbis[n-(4-Iodobenzyl)benzenesulfonamide]
CID 24764432
N-[3-[2-[benzenesulfonyl(benzyl)amino]ethylamino]propyl]-N-benzylbenzenesulfonamide
CID 44236884
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
4-chloro-N-[2-phenyl-2-(pyrrolidin-1-yl)ethyl]benzene-1-sulfonamide
CID 49862456

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide (CID 24764433) is N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide is O=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide?
The InChIKey is LCDFLCDWPLFFSC-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H29Cl2N3O4S2/c31-25-15-7-9-17-29(25)40(36,37)34(21-23-11-3-1-4-12-23)27-19-33-20-28(27)35(22-24-13-5-2-6-14-24)41(38,39)30-18-10-8-16-26(30)32/h1-18,27-28,33H,19-22H2/t27-,28-/m0/s1.
What are the key properties of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide?
N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide has a molecular weight of 630.62 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 24764433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).