N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide

C30H29N5O8S2 — CID 137348224

IUPACN-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H29N5O8S2/c36-34(37)25-14-16-27(17-15-25)44(40,41)32(21-23-8-3-1-4-9-23)29-19-31-20-30(29)33(22-24-10-5-2-6-11-24)45(42,43)28-13-7-12-26(18-28)35(38)39/h1-18,29-31H,19-22H2/t29-,30-/m0/s1
InChIKeyUIVYXDOCCSVDSG-KYJUHHDHSA-N
MW651.72 g/mol
LogP3.93
Rot. Bonds12

About N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide

N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide (PubChem CID 137348224) has the molecular formula C30H29N5O8S2 and a molecular weight of 651.72 g/mol. Its IUPAC name is N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
PubChem CID137348224
Molecular FormulaC30H29N5O8S2
Molecular Weight651.72 g/mol
Exact Mass651.15
IUPAC NameN-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H29N5O8S2/c36-34(37)25-14-16-27(17-15-25)44(40,41)32(21-23-8-3-1-4-9-23)29-19-31-20-30(29)33(22-24-10-5-2-6-11-24)45(42,43)28-13-7-12-26(18-28)35(38)39/h1-18,29-31H,19-22H2/t29-,30-/m0/s1
InChIKeyUIVYXDOCCSVDSG-KYJUHHDHSA-N
XLogP3.93
TPSA173.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.72
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide (CID 137348224) is N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide?
The InChIKey is UIVYXDOCCSVDSG-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H29N5O8S2/c36-34(37)25-14-16-27(17-15-25)44(40,41)32(21-23-8-3-1-4-9-23)29-19-31-20-30(29)33(22-24-10-5-2-6-11-24)45(42,43)28-13-7-12-26(18-28)35(38)39/h1-18,29-31H,19-22H2/t29-,30-/m0/s1.
What are the key properties of N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide?
N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide has a molecular weight of 651.72 g/mol, XLogP of 3.93, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 137348224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).