N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide

C16H17F2N5O2S — CID 153319515

IUPACN-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
SMILES[C-]#[N+]c1cc2c(N3CCCC(F)(CNS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C16H17F2N5O2S/c1-19-14-6-11-13(7-12(14)17)20-10-21-15(11)23-5-3-4-16(18,9-23)8-22-26(2,24)25/h6-7,10,22H,3-5,8-9H2,2H3
InChIKeyNOBZTOLXZQZMQZ-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.18
Rot. Bonds4

About N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide

N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 153319515) has the molecular formula C16H17F2N5O2S and a molecular weight of 381.41 g/mol. Its IUPAC name is N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
PubChem CID153319515
Molecular FormulaC16H17F2N5O2S
Molecular Weight381.41 g/mol
Exact Mass381.11
IUPAC NameN-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide
SMILES[C-]#[N+]c1cc2c(N3CCCC(F)(CNS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C16H17F2N5O2S/c1-19-14-6-11-13(7-12(14)17)20-10-21-15(11)23-5-3-4-16(18,9-23)8-22-26(2,24)25/h6-7,10,22H,3-5,8-9H2,2H3
InChIKeyNOBZTOLXZQZMQZ-UHFFFAOYSA-N
XLogP2.18
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9207874
16-Methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene
CID 134147409
N4-[2-(4-fluorophenyl)ethyl]quinazoline-4,6-diamine
CID 509549
2-[4-(methylsulfonyl)-1-piperazinyl]-N-(1-phenylethyl)-4-quinazolinamine
CID 2954542
2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
CID 44129212
N-{4-[(4-Dimethylamino-quinazolin-2-ylamino)-methyl]-cyclohexylmethyl}-methanesulfonamide
CID 44401460
N-[2,4-difluoro-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide
CID 60197208
1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 121255054
4-[[4-(4-Methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
CID 130276452
US10450297, Example 80
CID 57584530
US10450297, Example 303
CID 57584583
US10450297, Example 51
CID 57584658

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide (CID 153319515) is N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide is [C-]#[N+]c1cc2c(N3CCCC(F)(CNS(C)(=O)=O)C3)ncnc2cc1F.
What is the InChIKey of N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is NOBZTOLXZQZMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O2S/c1-19-14-6-11-13(7-12(14)17)20-10-21-15(11)23-5-3-4-16(18,9-23)8-22-26(2,24)25/h6-7,10,22H,3-5,8-9H2,2H3.
What are the key properties of N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide?
N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 381.41 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 153319515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).