4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide

C17H24FN5O3S — CID 122293499

IUPAC4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
SMILESCCNc1cc(NCCNS(=O)(=O)c2ccc(OCC)c(F)c2)nc(C)n1
InChIInChI=1S/C17H24FN5O3S/c1-4-19-16-11-17(23-12(3)22-16)20-8-9-21-27(24,25)13-6-7-15(26-5-2)14(18)10-13/h6-7,10-11,21H,4-5,8-9H2,1-3H3,(H2,19,20,22,23)
InChIKeyXGUWAHFHKOIEKT-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.15
Rot. Bonds10

About 4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide

4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide (PubChem CID 122293499) has the molecular formula C17H24FN5O3S and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
PubChem CID122293499
Molecular FormulaC17H24FN5O3S
Molecular Weight397.48 g/mol
Exact Mass397.16
IUPAC Name4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
SMILESCCNc1cc(NCCNS(=O)(=O)c2ccc(OCC)c(F)c2)nc(C)n1
InChIInChI=1S/C17H24FN5O3S/c1-4-19-16-11-17(23-12(3)22-16)20-8-9-21-27(24,25)13-6-7-15(26-5-2)14(18)10-13/h6-7,10-11,21H,4-5,8-9H2,1-3H3,(H2,19,20,22,23)
InChIKeyXGUWAHFHKOIEKT-UHFFFAOYSA-N
XLogP2.15
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide
CID 122324391
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 121074792
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
CID 121074810
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 121074817
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122293530
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297837
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 122290271
4-ethoxy-3-fluoro-N-(3-methoxypropyl)benzenesulfonamide
CID 110758038
4-ethoxy-3-fluoro-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 110758068
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 122293510
1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122293495
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122317319

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide (CID 122293499) is 4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide is CCNc1cc(NCCNS(=O)(=O)c2ccc(OCC)c(F)c2)nc(C)n1.
What is the InChIKey of 4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide?
The InChIKey is XGUWAHFHKOIEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O3S/c1-4-19-16-11-17(23-12(3)22-16)20-8-9-21-27(24,25)13-6-7-15(26-5-2)14(18)10-13/h6-7,10-11,21H,4-5,8-9H2,1-3H3,(H2,19,20,22,23).
What are the key properties of 4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide?
4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide has a molecular weight of 397.48 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 122293499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).