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

C32H35N3O4S2 — CID 24828558

IUPACN-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C32H35N3O4S2/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/t29-,30-/m0/s1
InChIKeyXTXRSOFPCAQCOY-KYJUHHDHSA-N
MW589.78 g/mol
LogP4.73
Rot. Bonds10

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

N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide (PubChem CID 24828558) has the molecular formula C32H35N3O4S2 and a molecular weight of 589.78 g/mol. Its IUPAC name is N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide
PubChem CID24828558
Molecular FormulaC32H35N3O4S2
Molecular Weight589.78 g/mol
Exact Mass589.21
IUPAC NameN-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1C
InChIInChI=1S/C32H35N3O4S2/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/t29-,30-/m0/s1
InChIKeyXTXRSOFPCAQCOY-KYJUHHDHSA-N
XLogP4.73
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.78
LogP ≤ 54.73
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?
The IUPAC name of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide (CID 24828558) is N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1C.
What is the InChIKey of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide?
The InChIKey is XTXRSOFPCAQCOY-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H35N3O4S2/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/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?
N-benzyl-N-[(3S,4S)-4-[benzyl-(2-methylphenyl)sulfonylamino]pyrrolidin-3-yl]-2-methylbenzenesulfonamide has a molecular weight of 589.78 g/mol, XLogP of 4.73, 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 is sourced from PubChem (CID 24828558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).