N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide

C25H35N3O5S — CID 121414586

IUPACN-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3(C)CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H35N3O5S/c1-5-20-6-8-21(9-7-20)27(17-19(2)3)34(31,32)22-10-11-23(24(16-22)28(29)30)26-18-25(4)12-14-33-15-13-25/h6-11,16,19,26H,5,12-15,17-18H2,1-4H3
InChIKeyTYLUQLJSJVRMGE-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.24
Rot. Bonds10

About N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide

N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide (PubChem CID 121414586) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
PubChem CID121414586
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC NameN-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3(C)CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H35N3O5S/c1-5-20-6-8-21(9-7-20)27(17-19(2)3)34(31,32)22-10-11-23(24(16-22)28(29)30)26-18-25(4)12-14-33-15-13-25/h6-11,16,19,26H,5,12-15,17-18H2,1-4H3
InChIKeyTYLUQLJSJVRMGE-UHFFFAOYSA-N
XLogP5.24
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.24
H-Bond Donors ≤ 51
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 N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-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

Related Compounds

4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429512
4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline
CID 103742963
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]benzenesulfonamide
CID 121414176
4-[(4-ethyloxan-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410818
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-2H-indazole-6-sulfonamide
CID 121421659
ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 121429504
N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide
CID 121429420
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121429520
(2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 166628145
4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414093
3-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-2H-indazole-5-sulfonamide
CID 121421626
3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline
CID 113253052

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide (CID 121414586) is N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3(C)CCOCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide?
The InChIKey is TYLUQLJSJVRMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-5-20-6-8-21(9-7-20)27(17-19(2)3)34(31,32)22-10-11-23(24(16-22)28(29)30)26-18-25(4)12-14-33-15-13-25/h6-11,16,19,26H,5,12-15,17-18H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide?
N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide has a molecular weight of 489.64 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 121414586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).