1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline

C22H30N4O6S2 — CID 161215588

IUPAC1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline
SMILESNc1ccc(CS(=O)(=O)N2CCCC2)cc1.O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C11H14N2O4S.C11H16N2O2S/c14-13(15)11-5-3-10(4-6-11)9-18(16,17)12-7-1-2-8-12;12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9H2;3-6H,1-2,7-9,12H2
InChIKeyUWUWIIFCTFCOHD-UHFFFAOYSA-N
MW510.64 g/mol
LogP2.71
Rot. Bonds7

About 1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline

1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline (PubChem CID 161215588) has the molecular formula C22H30N4O6S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline
PubChem CID161215588
Molecular FormulaC22H30N4O6S2
Molecular Weight510.64 g/mol
Exact Mass510.16
IUPAC Name1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline
SMILESNc1ccc(CS(=O)(=O)N2CCCC2)cc1.O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C11H14N2O4S.C11H16N2O2S/c14-13(15)11-5-3-10(4-6-11)9-18(16,17)12-7-1-2-8-12;12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9H2;3-6H,1-2,7-9,12H2
InChIKeyUWUWIIFCTFCOHD-UHFFFAOYSA-N
XLogP2.71
TPSA143.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline?
The IUPAC name of 1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline (CID 161215588) is 1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline.
What is the SMILES notation for 1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline?
The canonical SMILES for 1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline is Nc1ccc(CS(=O)(=O)N2CCCC2)cc1.O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline?
The InChIKey is UWUWIIFCTFCOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S.C11H16N2O2S/c14-13(15)11-5-3-10(4-6-11)9-18(16,17)12-7-1-2-8-12;12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9H2;3-6H,1-2,7-9,12H2.
What are the key properties of 1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline?
1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline has a molecular weight of 510.64 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline is sourced from PubChem (CID 161215588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).