1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine

C24H26ClN3O4S2 — CID 70682182

IUPAC1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCN(S(=O)(=O)Cc3ccccc3)C2)s1
InChIInChI=1S/C24H26ClN3O4S2/c25-22-8-6-19(7-9-22)14-26(17-23-10-11-24(33-23)28(29)30)15-21-12-13-27(16-21)34(31,32)18-20-4-2-1-3-5-20/h1-11,21H,12-18H2
InChIKeyLLZSMVQVUUBYPA-UHFFFAOYSA-N
MW520.08 g/mol
LogP5.16
Rot. Bonds10

About 1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine

1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine (PubChem CID 70682182) has the molecular formula C24H26ClN3O4S2 and a molecular weight of 520.08 g/mol. Its IUPAC name is 1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine
PubChem CID70682182
Molecular FormulaC24H26ClN3O4S2
Molecular Weight520.08 g/mol
Exact Mass519.11
IUPAC Name1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCN(S(=O)(=O)Cc3ccccc3)C2)s1
InChIInChI=1S/C24H26ClN3O4S2/c25-22-8-6-19(7-9-22)14-26(17-23-10-11-24(33-23)28(29)30)15-21-12-13-27(16-21)34(31,32)18-20-4-2-1-3-5-20/h1-11,21H,12-18H2
InChIKeyLLZSMVQVUUBYPA-UHFFFAOYSA-N
XLogP5.16
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.08
LogP ≤ 55.16
H-Bond Donors ≤ 50
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 1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine (CID 70682182) is 1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine is O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCN(S(=O)(=O)Cc3ccccc3)C2)s1.
What is the InChIKey of 1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The InChIKey is LLZSMVQVUUBYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4S2/c25-22-8-6-19(7-9-22)14-26(17-23-10-11-24(33-23)28(29)30)15-21-12-13-27(16-21)34(31,32)18-20-4-2-1-3-5-20/h1-11,21H,12-18H2.
What are the key properties of 1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine has a molecular weight of 520.08 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 70682182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).