N-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide

C25H28N4O4S — CID 143022004

IUPACN-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(NCC2CCN(Cc3ccccc3)C2)c([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H28N4O4S/c1-27(34(32,33)23-10-6-3-7-11-23)22-12-13-24(25(16-22)29(30)31)26-17-21-14-15-28(19-21)18-20-8-4-2-5-9-20/h2-13,16,21,26H,14-15,17-19H2,1H3
InChIKeyZMUBZUHVHLLIQP-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.35
Rot. Bonds9

About N-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide

N-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide (PubChem CID 143022004) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide
PubChem CID143022004
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC NameN-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(NCC2CCN(Cc3ccccc3)C2)c([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H28N4O4S/c1-27(34(32,33)23-10-6-3-7-11-23)22-12-13-24(25(16-22)29(30)31)26-17-21-14-15-28(19-21)18-20-8-4-2-5-9-20/h2-13,16,21,26H,14-15,17-19H2,1H3
InChIKeyZMUBZUHVHLLIQP-UHFFFAOYSA-N
XLogP4.35
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide (CID 143022004) is N-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide is CN(c1ccc(NCC2CCN(Cc3ccccc3)C2)c([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide?
The InChIKey is ZMUBZUHVHLLIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-27(34(32,33)23-10-6-3-7-11-23)22-12-13-24(25(16-22)29(30)31)26-17-21-14-15-28(19-21)18-20-8-4-2-5-9-20/h2-13,16,21,26H,14-15,17-19H2,1H3.
What are the key properties of N-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide?
N-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide has a molecular weight of 480.59 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 143022004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).