2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide

C24H28N4O4S — CID 21336495

IUPAC2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC1CCC(CNCc2ccnc3ccccc23)CC1
InChIInChI=1S/C24H28N4O4S/c29-28(30)23-7-3-4-8-24(23)33(31,32)27-16-19-11-9-18(10-12-19)15-25-17-20-13-14-26-22-6-2-1-5-21(20)22/h1-8,13-14,18-19,25,27H,9-12,15-17H2
InChIKeyJWYHGTVIHUDYLN-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.02
Rot. Bonds9

About 2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide

2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide (PubChem CID 21336495) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide
PubChem CID21336495
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC1CCC(CNCc2ccnc3ccccc23)CC1
InChIInChI=1S/C24H28N4O4S/c29-28(30)23-7-3-4-8-24(23)33(31,32)27-16-19-11-9-18(10-12-19)15-25-17-20-13-14-26-22-6-2-1-5-21(20)22/h1-8,13-14,18-19,25,27H,9-12,15-17H2
InChIKeyJWYHGTVIHUDYLN-UHFFFAOYSA-N
XLogP4.02
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
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 2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide 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 2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide (CID 21336495) is 2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCC1CCC(CNCc2ccnc3ccccc23)CC1.
What is the InChIKey of 2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is JWYHGTVIHUDYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c29-28(30)23-7-3-4-8-24(23)33(31,32)27-16-19-11-9-18(10-12-19)15-25-17-20-13-14-26-22-6-2-1-5-21(20)22/h1-8,13-14,18-19,25,27H,9-12,15-17H2.
What are the key properties of 2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide?
2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide has a molecular weight of 468.58 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[4-[(quinolin-4-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 21336495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).