4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C17H20N6O2S — CID 122327763

IUPAC4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCCC3)ncn2)cc1
InChIInChI=1S/C17H20N6O2S/c18-12-14-3-5-15(6-4-14)26(24,25)22-8-7-19-16-11-17(21-13-20-16)23-9-1-2-10-23/h3-6,11,13,22H,1-2,7-10H2,(H,19,20,21)
InChIKeyLGAGHCNCSBAOCI-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.34
Rot. Bonds7

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

4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122327763) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID122327763
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCCC3)ncn2)cc1
InChIInChI=1S/C17H20N6O2S/c18-12-14-3-5-15(6-4-14)26(24,25)22-8-7-19-16-11-17(21-13-20-16)23-9-1-2-10-23/h3-6,11,13,22H,1-2,7-10H2,(H,19,20,21)
InChIKeyLGAGHCNCSBAOCI-UHFFFAOYSA-N
XLogP1.34
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327789
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-1-sulfonamide
CID 122327764
2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327483
N-[2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133397420
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122328122
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
4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122317623
1-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122327738
3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122328127
N-[3-methyl-4-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]phenyl]acetamide
CID 122327735
4-[2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 112856046

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 122327763) is 4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCCC3)ncn2)cc1.
What is the InChIKey of 4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is LGAGHCNCSBAOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c18-12-14-3-5-15(6-4-14)26(24,25)22-8-7-19-16-11-17(21-13-20-16)23-9-1-2-10-23/h3-6,11,13,22H,1-2,7-10H2,(H,19,20,21).
What are the key properties of 4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 372.45 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122327763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).