N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide

C21H23FN6O3S2 — CID 58751977

IUPACN-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NS(C)(=O)=O)c(F)c2)Nc2cccc1c2
InChIInChI=1S/C21H23FN6O3S2/c1-32(29,30)28-19-8-7-14(11-18(19)22)17-13-25-21-26-15-5-4-6-16(12-15)33(23,31)10-3-2-9-24-20(17)27-21/h4-8,11-13,23,28H,2-3,9-10H2,1H3,(H2,24,25,26,27)
InChIKeyAKRJPWKHEGEQJB-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.01
Rot. Bonds3

About N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide

N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide (PubChem CID 58751977) has the molecular formula C21H23FN6O3S2 and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide
PubChem CID58751977
Molecular FormulaC21H23FN6O3S2
Molecular Weight490.59 g/mol
Exact Mass490.13
IUPAC NameN-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NS(C)(=O)=O)c(F)c2)Nc2cccc1c2
InChIInChI=1S/C21H23FN6O3S2/c1-32(29,30)28-19-8-7-14(11-18(19)22)17-13-25-21-26-15-5-4-6-16(12-15)33(23,31)10-3-2-9-24-20(17)27-21/h4-8,11-13,23,28H,2-3,9-10H2,1H3,(H2,24,25,26,27)
InChIKeyAKRJPWKHEGEQJB-UHFFFAOYSA-N
XLogP4.01
TPSA136.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide with MolForge

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Related Compounds

(3R,4S)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 16750059
(3R,4R)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 16058650
2,4-Diaminopyrimidine-based antagonist, 4c
CID 11538533
2,4-Diaminopyrimidine derivative, 11c
CID 11538534
5-(4-{[3,5-Difluoro-4-(methylsulfonyl)benzyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11683469
N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
CID 67345149
N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide
CID 149370917
N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
CID 149619121
Urea deriv. 28
CID 5329834
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
2,4-Diaminopyrimidine derivative, 7h
CID 11546904
N-phenyl-pyrimidin-4-amine derivative 1
CID 74763288

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide (CID 58751977) is N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NS(C)(=O)=O)c(F)c2)Nc2cccc1c2.
What is the InChIKey of N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide?
The InChIKey is AKRJPWKHEGEQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3S2/c1-32(29,30)28-19-8-7-14(11-18(19)22)17-13-25-21-26-15-5-4-6-16(12-15)33(23,31)10-3-2-9-24-20(17)27-21/h4-8,11-13,23,28H,2-3,9-10H2,1H3,(H2,24,25,26,27).
What are the key properties of N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide?
N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide has a molecular weight of 490.59 g/mol, XLogP of 4.01, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 58751977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).