4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride

C30H34ClN5O4S2 — CID 45263777

IUPAC4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride
SMILESCl.Nc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C30H33N5O4S2.ClH/c31-25-11-15-27(16-12-25)40(36,37)34(21-23-7-3-1-4-8-23)29-19-33-20-30(29)35(22-24-9-5-2-6-10-24)41(38,39)28-17-13-26(32)14-18-28;/h1-18,29-30,33H,19-22,31-32H2;1H/t29-,30-;/m0./s1
InChIKeyTZJQQIJMBLQILW-PNHSAAKESA-N
MW628.22 g/mol
LogP3.70
Rot. Bonds10

About 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride

4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride (PubChem CID 45263777) has the molecular formula C30H34ClN5O4S2 and a molecular weight of 628.22 g/mol. Its IUPAC name is 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride
PubChem CID45263777
Molecular FormulaC30H34ClN5O4S2
Molecular Weight628.22 g/mol
Exact Mass627.17
IUPAC Name4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride
SMILESCl.Nc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C30H33N5O4S2.ClH/c31-25-11-15-27(16-12-25)40(36,37)34(21-23-7-3-1-4-8-23)29-19-33-20-30(29)35(22-24-9-5-2-6-10-24)41(38,39)28-17-13-26(32)14-18-28;/h1-18,29-30,33H,19-22,31-32H2;1H/t29-,30-;/m0./s1
InChIKeyTZJQQIJMBLQILW-PNHSAAKESA-N
XLogP3.70
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.22
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N'-(3s,4s)-Pyrrolidine-3,4-Diylbis(4-Amino-N-Benzylbenzenesulfonamide)
CID 24764427
N-[2-(Dimethylamino)ethyl]-4-[(3S)-3-[[(1R)-1-(1-naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzenesulfonamide
CID 11706057
3-(benzylamino)-4-(cyclohexylamino)-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 139391330
N,N'-(3s,4s)-Pyrrolidine-3,4-Diylbis(N-Benzylbenzenesulfonamide)
CID 24764424
N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-4-nitrobenzenesulfonamide
CID 24828560
N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide)
CID 24883483
4-methyl-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzenesulfonamide
CID 1010632
N-benzyl-4-[(benzylsulfonyl)amino]-N-methylbenzenesulfonamide
CID 1025603
[(4-{[Benzylsulfonyl]amino}phenyl)sulfonyl]pyrrolidine
CID 1077802
4-({1-Phenyl-2-[(phenylsulfonyl)amino]ethyl}amino)benzenesulfonamide
CID 4082241
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride (CID 45263777) is 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride is Cl.Nc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride?
The InChIKey is TZJQQIJMBLQILW-PNHSAAKESA-N. The full InChI is InChI=1S/C30H33N5O4S2.ClH/c31-25-11-15-27(16-12-25)40(36,37)34(21-23-7-3-1-4-8-23)29-19-33-20-30(29)35(22-24-9-5-2-6-10-24)41(38,39)28-17-13-26(32)14-18-28;/h1-18,29-30,33H,19-22,31-32H2;1H/t29-,30-;/m0./s1.
What are the key properties of 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride?
4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride has a molecular weight of 628.22 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3S,4S)-4-[(4-aminophenyl)sulfonyl-benzylamino]pyrrolidin-3-yl]-N-benzylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 45263777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).