4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide

C19H24N4O4S — CID 55393741

IUPAC4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N(Cc2ccccn2)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O4S/c1-3-21(4-2)28(26,27)17-10-11-18(19(13-17)23(24)25)22(16-8-9-16)14-15-7-5-6-12-20-15/h5-7,10-13,16H,3-4,8-9,14H2,1-2H3
InChIKeyKXLVSTAKLGJMNU-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.19
Rot. Bonds9

About 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 55393741) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID55393741
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N(Cc2ccccn2)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O4S/c1-3-21(4-2)28(26,27)17-10-11-18(19(13-17)23(24)25)22(16-8-9-16)14-15-7-5-6-12-20-15/h5-7,10-13,16H,3-4,8-9,14H2,1-2H3
InChIKeyKXLVSTAKLGJMNU-UHFFFAOYSA-N
XLogP3.19
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.19
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'}

Analyze 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide 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 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 55393741) is 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N(Cc2ccccn2)C2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is KXLVSTAKLGJMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-3-21(4-2)28(26,27)17-10-11-18(19(13-17)23(24)25)22(16-8-9-16)14-15-7-5-6-12-20-15/h5-7,10-13,16H,3-4,8-9,14H2,1-2H3.
What are the key properties of 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 404.49 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(pyridin-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55393741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).