4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C16H16N6O4S — CID 122308396

IUPAC4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCNc2cc(-n3cccc3)ncn2)cc1
InChIInChI=1S/C16H16N6O4S/c23-22(24)13-3-5-14(6-4-13)27(25,26)20-8-7-17-15-11-16(19-12-18-15)21-9-1-2-10-21/h1-6,9-12,20H,7-8H2,(H,17,18,19)
InChIKeyUWNDTBJABRZPGW-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.57
Rot. Bonds8

About 4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122308396) has the molecular formula C16H16N6O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is 4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID122308396
Molecular FormulaC16H16N6O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC Name4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCNc2cc(-n3cccc3)ncn2)cc1
InChIInChI=1S/C16H16N6O4S/c23-22(24)13-3-5-14(6-4-13)27(25,26)20-8-7-17-15-11-16(19-12-18-15)21-9-1-2-10-21/h1-6,9-12,20H,7-8H2,(H,17,18,19)
InChIKeyUWNDTBJABRZPGW-UHFFFAOYSA-N
XLogP1.57
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308308
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide
CID 122308122
2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308110
1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122308318
4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327763
4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327789
4-iodo-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308806
4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide
CID 165493887
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 121074909
N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide
CID 133269912
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122314913
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 70703791

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 122308396) is 4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCNc2cc(-n3cccc3)ncn2)cc1.
What is the InChIKey of 4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is UWNDTBJABRZPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4S/c23-22(24)13-3-5-14(6-4-13)27(25,26)20-8-7-17-15-11-16(19-12-18-15)21-9-1-2-10-21/h1-6,9-12,20H,7-8H2,(H,17,18,19).
What are the key properties of 4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 388.41 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122308396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).