4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide

C17H20N6O6S — CID 122352617

IUPAC4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)nc(N2CCCC2)n1
InChIInChI=1S/C17H20N6O6S/c1-11-7-13(20-17(19-11)21-5-3-4-6-21)10-18-30(28,29)14-8-15(22(24)25)12(2)16(9-14)23(26)27/h7-9,18H,3-6,10H2,1-2H3
InChIKeyHOGNJDMPLYWYQY-UHFFFAOYSA-N
MW436.45 g/mol
LogP1.99
Rot. Bonds7

About 4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide

4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide (PubChem CID 122352617) has the molecular formula C17H20N6O6S and a molecular weight of 436.45 g/mol. Its IUPAC name is 4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide
PubChem CID122352617
Molecular FormulaC17H20N6O6S
Molecular Weight436.45 g/mol
Exact Mass436.12
IUPAC Name4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)nc(N2CCCC2)n1
InChIInChI=1S/C17H20N6O6S/c1-11-7-13(20-17(19-11)21-5-3-4-6-21)10-18-30(28,29)14-8-15(22(24)25)12(2)16(9-14)23(26)27/h7-9,18H,3-6,10H2,1-2H3
InChIKeyHOGNJDMPLYWYQY-UHFFFAOYSA-N
XLogP1.99
TPSA161.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide with MolForge

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Related Compounds

4-ethyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122352319
3-chloro-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122352331
3-fluoro-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122352741
N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122352585
N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 122352568
N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122352999
N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]naphthalene-1-sulfonamide
CID 122352966
N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 122352981
2-fluoro-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122352328
N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122352971
2,4-dichloro-5-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122352947
N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]propan-2-amine
CID 55114190

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide (CID 122352617) is 4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide is Cc1cc(CNS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)nc(N2CCCC2)n1.
What is the InChIKey of 4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide?
The InChIKey is HOGNJDMPLYWYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O6S/c1-11-7-13(20-17(19-11)21-5-3-4-6-21)10-18-30(28,29)14-8-15(22(24)25)12(2)16(9-14)23(26)27/h7-9,18H,3-6,10H2,1-2H3.
What are the key properties of 4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide?
4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide has a molecular weight of 436.45 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 122352617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).