N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride

C32H36ClN3O4S2 — CID 24828557

IUPACN-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccccc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1C.Cl
InChIInChI=1S/C32H35N3O4S2.ClH/c1-25-13-9-11-19-31(25)40(36,37)34(23-27-15-5-3-6-16-27)29-21-33-22-30(29)35(24-28-17-7-4-8-18-28)41(38,39)32-20-12-10-14-26(32)2;/h3-20,29-30,33H,21-24H2,1-2H3;1H/t29-,30-;/m0./s1
InChIKeyRBSUOJWQMBXUFY-PNHSAAKESA-N
MW626.24 g/mol
LogP5.15
Rot. Bonds10

About N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride

N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride (PubChem CID 24828557) has the molecular formula C32H36ClN3O4S2 and a molecular weight of 626.24 g/mol. Its IUPAC name is N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride
PubChem CID24828557
Molecular FormulaC32H36ClN3O4S2
Molecular Weight626.24 g/mol
Exact Mass625.18
IUPAC NameN-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccccc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1C.Cl
InChIInChI=1S/C32H35N3O4S2.ClH/c1-25-13-9-11-19-31(25)40(36,37)34(23-27-15-5-3-6-16-27)29-21-33-22-30(29)35(24-28-17-7-4-8-18-28)41(38,39)32-20-12-10-14-26(32)2;/h3-20,29-30,33H,21-24H2,1-2H3;1H/t29-,30-;/m0./s1
InChIKeyRBSUOJWQMBXUFY-PNHSAAKESA-N
XLogP5.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.24
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride (CID 24828557) is N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride is Cc1ccccc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1C.Cl.
What is the InChIKey of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride?
The InChIKey is RBSUOJWQMBXUFY-PNHSAAKESA-N. The full InChI is InChI=1S/C32H35N3O4S2.ClH/c1-25-13-9-11-19-31(25)40(36,37)34(23-27-15-5-3-6-16-27)29-21-33-22-30(29)35(24-28-17-7-4-8-18-28)41(38,39)32-20-12-10-14-26(32)2;/h3-20,29-30,33H,21-24H2,1-2H3;1H/t29-,30-;/m0./s1.
What are the key properties of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride?
N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride has a molecular weight of 626.24 g/mol, XLogP of 5.15, 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-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 24828557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).