4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C17H21N7O6S — CID 122327789

IUPAC4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)NCCNc2cc(N3CCCC3)ncn2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N7O6S/c1-12-14(23(25)26)8-13(9-15(12)24(27)28)31(29,30)21-5-4-18-16-10-17(20-11-19-16)22-6-2-3-7-22/h8-11,21H,2-7H2,1H3,(H,18,19,20)
InChIKeyNSRWSLFKCAIISE-UHFFFAOYSA-N
MW451.47 g/mol
LogP1.59
Rot. Bonds9

About 4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122327789) has the molecular formula C17H21N7O6S and a molecular weight of 451.47 g/mol. Its IUPAC name is 4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID122327789
Molecular FormulaC17H21N7O6S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)NCCNc2cc(N3CCCC3)ncn2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N7O6S/c1-12-14(23(25)26)8-13(9-15(12)24(27)28)31(29,30)21-5-4-18-16-10-17(20-11-19-16)22-6-2-3-7-22/h8-11,21H,2-7H2,1H3,(H,18,19,20)
InChIKeyNSRWSLFKCAIISE-UHFFFAOYSA-N
XLogP1.59
TPSA173.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327763
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-1-sulfonamide
CID 122327764
11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 122327739
1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide
CID 122327740
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 121074861
1-methyl-2-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122327759
2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327483
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122325620
1-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122327738
N-[3-methyl-4-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]phenyl]acetamide
CID 122327735
4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308396
N-[2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133397420

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 122327789) is 4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is Cc1c([N+](=O)[O-])cc(S(=O)(=O)NCCNc2cc(N3CCCC3)ncn2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is NSRWSLFKCAIISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O6S/c1-12-14(23(25)26)8-13(9-15(12)24(27)28)31(29,30)21-5-4-18-16-10-17(20-11-19-16)22-6-2-3-7-22/h8-11,21H,2-7H2,1H3,(H,18,19,20).
What are the key properties of 4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 451.47 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122327789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).