N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide

C16H20ClFN4O2S — CID 2810685

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CCN(Cc3c(F)cccc3Cl)CC2)c1
InChIInChI=1S/C16H20ClFN4O2S/c1-21-10-16(19-11-21)25(23,24)20-12-5-7-22(8-6-12)9-13-14(17)3-2-4-15(13)18/h2-4,10-12,20H,5-9H2,1H3
InChIKeyOVYCTEPALZTCBB-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.16
Rot. Bonds5

About N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 2810685) has the molecular formula C16H20ClFN4O2S and a molecular weight of 386.88 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide
PubChem CID2810685
Molecular FormulaC16H20ClFN4O2S
Molecular Weight386.88 g/mol
Exact Mass386.10
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CCN(Cc3c(F)cccc3Cl)CC2)c1
InChIInChI=1S/C16H20ClFN4O2S/c1-21-10-16(19-11-21)25(23,24)20-12-5-7-22(8-6-12)9-13-14(17)3-2-4-15(13)18/h2-4,10-12,20H,5-9H2,1H3
InChIKeyOVYCTEPALZTCBB-UHFFFAOYSA-N
XLogP2.16
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US9656955, Example 540
CID 86295651
N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404585
N-(3-chlorophenyl)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405229
N-(3-chlorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405719
US9656955, Example 150
CID 90405244
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N,1-dimethyl-1H-imidazole-4-sulfonamide
CID 53324142
N-[[3-[2-amino-1-[1-(4-chlorophenyl)cyclobutyl]ethyl]phenyl]methyl]-N,1-dimethylimidazole-4-sulfonamide
CID 56835898
N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 58246212
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-amine
CID 86295654
US9656955, Example 328
CID 86297865
US9656955, Example 155
CID 90403961
US9656955, Example 705
CID 90404046

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide (CID 2810685) is N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NC2CCN(Cc3c(F)cccc3Cl)CC2)c1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is OVYCTEPALZTCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O2S/c1-21-10-16(19-11-21)25(23,24)20-12-5-7-22(8-6-12)9-13-14(17)3-2-4-15(13)18/h2-4,10-12,20H,5-9H2,1H3.
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 386.88 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 2810685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).