4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide

C21H20ClF3N4O2S — CID 139577516

IUPAC4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF3N4O2S/c22-16-4-6-17(7-5-16)32(30,31)28-11-14-2-1-9-29(12-14)20-18-10-15(21(23,24)25)3-8-19(18)26-13-27-20/h3-8,10,13-14,28H,1-2,9,11-12H2
InChIKeyZUNPDHLSIMWBQS-UHFFFAOYSA-N
MW484.93 g/mol
LogP4.50
Rot. Bonds5

About 4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide

4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide (PubChem CID 139577516) has the molecular formula C21H20ClF3N4O2S and a molecular weight of 484.93 g/mol. Its IUPAC name is 4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide
PubChem CID139577516
Molecular FormulaC21H20ClF3N4O2S
Molecular Weight484.93 g/mol
Exact Mass484.09
IUPAC Name4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF3N4O2S/c22-16-4-6-17(7-5-16)32(30,31)28-11-14-2-1-9-29(12-14)20-18-10-15(21(23,24)25)3-8-19(18)26-13-27-20/h3-8,10,13-14,28H,1-2,9,11-12H2
InChIKeyZUNPDHLSIMWBQS-UHFFFAOYSA-N
XLogP4.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.93
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide
CID 142582643
N-[[1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90621953
4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline
CID 166336183
4-chloro-N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]benzenesulfonamide
CID 118855365
N-[[1-(6-cyano-7-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-2-methylpropane-2-sulfonamide
CID 142582846
N-[[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide
CID 97221826
4-[3-[(cyclopropylsulfonylamino)methyl]piperidin-1-yl]-6-fluoroquinazoline-7-carboxamide;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]piperidine-1-sulfonamide;4-methyl-N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]benzenesulfonamide;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide
CID 158707010
4-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]thieno[3,2-d]pyrimidine
CID 52874103
1-[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]-N-(trifluoromethylsulfanyl)methanamine
CID 142582760
1-[[1-(7-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 86882662
4-(3,5-dichlorophenyl)-N-[[1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]benzenesulfonamide
CID 121145108
1-(6-chloroquinazolin-4-yl)-N-methylsulfanylpiperidin-3-amine
CID 142582714

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide (CID 139577516) is 4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide is O=S(=O)(NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is ZUNPDHLSIMWBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2S/c22-16-4-6-17(7-5-16)32(30,31)28-11-14-2-1-9-29(12-14)20-18-10-15(21(23,24)25)3-8-19(18)26-13-27-20/h3-8,10,13-14,28H,1-2,9,11-12H2.
What are the key properties of 4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide?
4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 484.93 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 139577516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).