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

C17H20FN5O2S — CID 153319505

IUPACN-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide
SMILES[C-]#[N+]c1cc2c(N3CCCC(CNS(=O)(=O)CC)C3)ncnc2cc1F
InChIInChI=1S/C17H20FN5O2S/c1-3-26(24,25)22-9-12-5-4-6-23(10-12)17-13-7-16(19-2)14(18)8-15(13)20-11-21-17/h7-8,11-12,22H,3-6,9-10H2,1H3
InChIKeyMZJFARKQGAGTDO-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.48
Rot. Bonds5

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

N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide (PubChem CID 153319505) has the molecular formula C17H20FN5O2S and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide
PubChem CID153319505
Molecular FormulaC17H20FN5O2S
Molecular Weight377.45 g/mol
Exact Mass377.13
IUPAC NameN-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide
SMILES[C-]#[N+]c1cc2c(N3CCCC(CNS(=O)(=O)CC)C3)ncnc2cc1F
InChIInChI=1S/C17H20FN5O2S/c1-3-26(24,25)22-9-12-5-4-6-23(10-12)17-13-7-16(19-2)14(18)8-15(13)20-11-21-17/h7-8,11-12,22H,3-6,9-10H2,1H3
InChIKeyMZJFARKQGAGTDO-UHFFFAOYSA-N
XLogP2.48
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.48
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
4-amino-6-[[(1S)-1-[6-fluoro-4-(2-methylsulfonylethylamino)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 49872925
N4-(2-cyclohexylethyl)quinazoline-4,6-diamine
CID 509537
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
Butane-1-sulfonic acid {4-[(4-dimethylamino-quinazolin-2-ylamino)-methyl]-cyclohexylmethyl}-amide
CID 44401508
2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
CID 45379922
N-[2-chloro-4-fluoro-3-[[4-(methylamino)quinazolin-6-yl]amino]phenyl]propane-1-sulfonamide
CID 60197113
N-[2-chloro-3-[[4-(dimethylamino)quinazolin-6-yl]amino]-4-fluorophenyl]propane-1-sulfonamide
CID 60197114
N-[2,4-difluoro-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide
CID 60197208

Frequently Asked Questions

What is the IUPAC name of N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide (CID 153319505) is N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide is [C-]#[N+]c1cc2c(N3CCCC(CNS(=O)(=O)CC)C3)ncnc2cc1F.
What is the InChIKey of N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide?
The InChIKey is MZJFARKQGAGTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2S/c1-3-26(24,25)22-9-12-5-4-6-23(10-12)17-13-7-16(19-2)14(18)8-15(13)20-11-21-17/h7-8,11-12,22H,3-6,9-10H2,1H3.
What are the key properties of N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide?
N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide has a molecular weight of 377.45 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 153319505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).