N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide

C21H24N6O4S — CID 121032435

IUPACN-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)c1cc(C)nc(Nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)n1
InChIInChI=1S/C21H24N6O4S/c1-4-26(5-2)20-13-15(3)22-21(24-20)23-16-9-11-17(12-10-16)25-32(30,31)19-8-6-7-18(14-19)27(28)29/h6-14,25H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyQLYHVVAXURJVHJ-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.08
Rot. Bonds9

About N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide

N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide (PubChem CID 121032435) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide
PubChem CID121032435
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC NameN-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)c1cc(C)nc(Nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)n1
InChIInChI=1S/C21H24N6O4S/c1-4-26(5-2)20-13-15(3)22-21(24-20)23-16-9-11-17(12-10-16)25-32(30,31)19-8-6-7-18(14-19)27(28)29/h6-14,25H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyQLYHVVAXURJVHJ-UHFFFAOYSA-N
XLogP4.08
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-fluoro-2-methylbenzenesulfonamide
CID 121032523
N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122325254
3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202762
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-dimethylbenzenesulfonamide
CID 27510283
N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-methylbenzenesulfonamide
CID 18566793
3-acetyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287416
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide
CID 110756916
3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 122287465
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide
CID 121032404

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide (CID 121032435) is N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide is CCN(CC)c1cc(C)nc(Nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)n1.
What is the InChIKey of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is QLYHVVAXURJVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-4-26(5-2)20-13-15(3)22-21(24-20)23-16-9-11-17(12-10-16)25-32(30,31)19-8-6-7-18(14-19)27(28)29/h6-14,25H,4-5H2,1-3H3,(H,22,23,24).
What are the key properties of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide?
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 456.53 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 121032435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).