N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide

C19H18N6O2S — CID 122308122

IUPACN-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide
SMILESO=S(=O)(NCCNc1cc(-n2cccc2)ncn1)c1cccc2cccnc12
InChIInChI=1S/C19H18N6O2S/c26-28(27,16-7-3-5-15-6-4-8-21-19(15)16)24-10-9-20-17-13-18(23-14-22-17)25-11-1-2-12-25/h1-8,11-14,24H,9-10H2,(H,20,22,23)
InChIKeyIWFJFVZUAMEAAL-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.21
Rot. Bonds7

About N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide

N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide (PubChem CID 122308122) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide
PubChem CID122308122
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC NameN-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide
SMILESO=S(=O)(NCCNc1cc(-n2cccc2)ncn1)c1cccc2cccnc12
InChIInChI=1S/C19H18N6O2S/c26-28(27,16-7-3-5-15-6-4-8-21-19(15)16)24-10-9-20-17-13-18(23-14-22-17)25-11-1-2-12-25/h1-8,11-14,24H,9-10H2,(H,20,22,23)
InChIKeyIWFJFVZUAMEAAL-UHFFFAOYSA-N
XLogP2.21
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.21
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

5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308308
2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308110
4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308396
1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122308318
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]naphthalene-1-sulfonamide
CID 122290996
1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122308347
N-butylquinoline-8-sulfonamide
CID 2068304
3-chloro-2-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122290976
N-(2-methylpropyl)quinoline-8-sulfonamide
CID 19681190
N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)quinoline-8-sulfonamide
CID 90556457
N-(2-phenoxyethyl)quinoline-8-sulfonamide
CID 3776946
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122328125

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide?
The IUPAC name of N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide (CID 122308122) is N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide is O=S(=O)(NCCNc1cc(-n2cccc2)ncn1)c1cccc2cccnc12.
What is the InChIKey of N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide?
The InChIKey is IWFJFVZUAMEAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c26-28(27,16-7-3-5-15-6-4-8-21-19(15)16)24-10-9-20-17-13-18(23-14-22-17)25-11-1-2-12-25/h1-8,11-14,24H,9-10H2,(H,20,22,23).
What are the key properties of N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide?
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide has a molecular weight of 394.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide is sourced from PubChem (CID 122308122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).