4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide

C21H21N5O5S — CID 110161706

IUPAC4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide
SMILESCc1nc(N(C)CCc2ccccc2)ncc1C(=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N5O5S/c1-15-17(14-22-21(23-15)25(2)13-12-16-8-4-3-5-9-16)20(27)24-32(30,31)19-11-7-6-10-18(19)26(28)29/h3-11,14H,12-13H2,1-2H3,(H,24,27)
InChIKeyGQXSBKWILUTWBD-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.49
Rot. Bonds8

About 4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide

4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide (PubChem CID 110161706) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide
PubChem CID110161706
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide
SMILESCc1nc(N(C)CCc2ccccc2)ncc1C(=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N5O5S/c1-15-17(14-22-21(23-15)25(2)13-12-16-8-4-3-5-9-16)20(27)24-32(30,31)19-11-7-6-10-18(19)26(28)29/h3-11,14H,12-13H2,1-2H3,(H,24,27)
InChIKeyGQXSBKWILUTWBD-UHFFFAOYSA-N
XLogP2.49
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
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-(2-chlorophenyl)sulfonyl-4-methyl-2-[methyl(2-phenylethyl)amino]pyrimidine-5-carboxamide
CID 110161682
2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide
CID 110161710
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide
CID 110161707
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide
CID 110161712
N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
CID 177397515
N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 11047095
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 21369279
methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate
CID 177472836
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea
CID 141066529
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-nitrobenzenesulfonamide
CID 90579524
2-nitro-N-[2-[6-[2-[(2-nitrophenyl)sulfonylamino]ethyl]-2-pyridinyl]ethyl]benzenesulfonamide
CID 22506600

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide (CID 110161706) is 4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide is Cc1nc(N(C)CCc2ccccc2)ncc1C(=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide?
The InChIKey is GQXSBKWILUTWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-15-17(14-22-21(23-15)25(2)13-12-16-8-4-3-5-9-16)20(27)24-32(30,31)19-11-7-6-10-18(19)26(28)29/h3-11,14H,12-13H2,1-2H3,(H,24,27).
What are the key properties of 4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide?
4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide has a molecular weight of 455.50 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide is sourced from PubChem (CID 110161706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).