N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide

C20H22N6O4S — CID 122325254

IUPACN-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C20H22N6O4S/c1-14-6-8-16(9-7-14)24-19-12-15(2)23-20(25-19)21-10-11-22-31(29,30)18-5-3-4-17(13-18)26(27)28/h3-9,12-13,22H,10-11H2,1-2H3,(H2,21,23,24,25)
InChIKeyVFNCRGGVXHEICG-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.14
Rot. Bonds9

About N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide

N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide (PubChem CID 122325254) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide
PubChem CID122325254
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC NameN-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C20H22N6O4S/c1-14-6-8-16(9-7-14)24-19-12-15(2)23-20(25-19)21-10-11-22-31(29,30)18-5-3-4-17(13-18)26(27)28/h3-9,12-13,22H,10-11H2,1-2H3,(H2,21,23,24,25)
InChIKeyVFNCRGGVXHEICG-UHFFFAOYSA-N
XLogP3.14
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-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-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138647386
6-(dimethylamino)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide
CID 138646923
2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122324963
4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 52675329
5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325163
4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 121075443
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122314913
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide
CID 121032435
3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294762
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
6-methyl-4-N-(4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80762323
3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294776

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide (CID 122325254) is N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide is Cc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is VFNCRGGVXHEICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-14-6-8-16(9-7-14)24-19-12-15(2)23-20(25-19)21-10-11-22-31(29,30)18-5-3-4-17(13-18)26(27)28/h3-9,12-13,22H,10-11H2,1-2H3,(H2,21,23,24,25).
What are the key properties of N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide?
N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 442.50 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 122325254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).