N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide

C16H22FN5O3S — CID 122319807

IUPACN-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1F
InChIInChI=1S/C16H22FN5O3S/c1-6-25-14-8-7-11(9-12(14)17)26(23,24)20-13-10-18-16(22(4)5)19-15(13)21(2)3/h7-10,20H,6H2,1-5H3
InChIKeyKTMCUWSYHUPNQP-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.95
Rot. Bonds7

About N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide

N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide (PubChem CID 122319807) has the molecular formula C16H22FN5O3S and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide
PubChem CID122319807
Molecular FormulaC16H22FN5O3S
Molecular Weight383.45 g/mol
Exact Mass383.14
IUPAC NameN-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1F
InChIInChI=1S/C16H22FN5O3S/c1-6-25-14-8-7-11(9-12(14)17)26(23,24)20-13-10-18-16(22(4)5)19-15(13)21(2)3/h7-10,20H,6H2,1-5H3
InChIKeyKTMCUWSYHUPNQP-UHFFFAOYSA-N
XLogP1.95
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122319830
N-[4-(dimethylamino)-2-methoxypyrimidin-5-yl]-3,4-dimethoxybenzenesulfonamide
CID 122319346
N-[4-(dimethylamino)-2-methoxypyrimidin-5-yl]-4-fluorobenzenesulfonamide
CID 122319347
6-chloro-N-(4-ethoxy-3-fluorophenyl)pyridine-3-sulfonamide
CID 115588666
N-[5-chloro-2-(dimethylamino)phenyl]-3,4-diethoxybenzenesulfonamide
CID 9030613
4-[(4-ethoxy-3-fluorophenyl)sulfonylamino]benzamide
CID 110758104
4-ethoxy-3-fluoro-N-pyrazolo[1,5-a]pyrimidin-6-ylbenzenesulfonamide
CID 91629182
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297837
4-ethoxy-3-fluorobenzenesulfonamide
CID 43164444
4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide
CID 122324391
4-ethoxy-3-fluoro-N-pyrazolo[1,5-a]pyridin-5-ylbenzenesulfonamide
CID 86266899
5-[(3,4-difluorophenyl)sulfonylamino]-2-ethoxy-N,N-dimethylbenzenesulfonamide
CID 26267806

Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide (CID 122319807) is N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1F.
What is the InChIKey of N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide?
The InChIKey is KTMCUWSYHUPNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O3S/c1-6-25-14-8-7-11(9-12(14)17)26(23,24)20-13-10-18-16(22(4)5)19-15(13)21(2)3/h7-10,20H,6H2,1-5H3.
What are the key properties of N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide?
N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide has a molecular weight of 383.45 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-bis(dimethylamino)pyrimidin-5-yl]-4-ethoxy-3-fluorobenzenesulfonamide is sourced from PubChem (CID 122319807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).