N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine

C21H29N3O2S — CID 53465488

IUPACN',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-23(2)16-13-22-17-18-9-11-19(12-10-18)20-7-3-4-8-21(20)27(25,26)24-14-5-6-15-24/h3-4,7-12,22H,5-6,13-17H2,1-2H3
InChIKeyHPNHWZNCWSYZOV-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.79
Rot. Bonds8

About N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine

N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 53465488) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine
PubChem CID53465488
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameN',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-23(2)16-13-22-17-18-9-11-19(12-10-18)20-7-3-4-8-21(20)27(25,26)24-14-5-6-15-24/h3-4,7-12,22H,5-6,13-17H2,1-2H3
InChIKeyHPNHWZNCWSYZOV-UHFFFAOYSA-N
XLogP2.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine 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 N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine (CID 53465488) is N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine is CN(C)CCNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is HPNHWZNCWSYZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-23(2)16-13-22-17-18-9-11-19(12-10-18)20-7-3-4-8-21(20)27(25,26)24-14-5-6-15-24/h3-4,7-12,22H,5-6,13-17H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 387.55 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 53465488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).