2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide

C16H17ClF3N3O2S — CID 177134023

IUPAC2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide
SMILESCc1[nH]c([C@H](OCC2CC(F)(F)C2)c2ccc(F)c(Cl)c2)nc1S(N)=O
InChIInChI=1S/C16H17ClF3N3O2S/c1-8-15(26(21)24)23-14(22-8)13(10-2-3-12(18)11(17)4-10)25-7-9-5-16(19,20)6-9/h2-4,9,13H,5-7,21H2,1H3,(H,22,23)/t13-,26?/m1/s1
InChIKeyPCPMXPOSZIUJNZ-OLADXZERSA-N
MW407.85 g/mol
LogP3.64
Rot. Bonds6

About 2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide

2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide (PubChem CID 177134023) has the molecular formula C16H17ClF3N3O2S and a molecular weight of 407.85 g/mol. Its IUPAC name is 2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide.

Molecular Properties

Compound Name2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide
PubChem CID177134023
Molecular FormulaC16H17ClF3N3O2S
Molecular Weight407.85 g/mol
Exact Mass407.07
IUPAC Name2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide
SMILESCc1[nH]c([C@H](OCC2CC(F)(F)C2)c2ccc(F)c(Cl)c2)nc1S(N)=O
InChIInChI=1S/C16H17ClF3N3O2S/c1-8-15(26(21)24)23-14(22-8)13(10-2-3-12(18)11(17)4-10)25-7-9-5-16(19,20)6-9/h2-4,9,13H,5-7,21H2,1H3,(H,22,23)/t13-,26?/m1/s1
InChIKeyPCPMXPOSZIUJNZ-OLADXZERSA-N
XLogP3.64
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-4-fluorophenyl)-(3,3-difluorocyclopentyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methanol
CID 176396805
2-[(3-chloro-4-fluorophenyl)-[3-(difluoromethoxy)cyclobutyl]methyl]-5-methyl-4-methylsulfonyl-1H-imidazole
CID 176396877
2-[(3-chloro-4-fluorophenyl)-(spiro[2.3]hexan-5-ylmethoxy)methyl]-5-methyl-4-methylsulfonyl-1H-imidazole
CID 176398873
2-[(3-chloro-4-fluorophenyl)-[(2-chloro-4-fluorophenyl)methoxy]methyl]-5-methyl-4-methylsulfonyl-1H-imidazole
CID 176398874
2-[(3-chloro-4-fluorophenyl)-[[3-(trifluoromethyl)cyclobutyl]methoxy]methyl]-5-methyl-4-methylsulfonyl-1H-imidazole
CID 176398880
2-[(3-chloro-4-fluorophenyl)-[(2-methylphenyl)methoxy]methyl]-5-methyl-4-methylsulfonyl-1H-imidazole
CID 176398884
1-[2-[[(3-chloro-4-fluorophenyl)-(5-methyl-4-methylsulfonyl-1H-imidazol-2-yl)methoxy]methyl]phenyl]-N,N-dimethylmethanamine
CID 176398885
2-[(3-chloro-4-fluorophenyl)-[[4-(trifluoromethyl)phenyl]methoxy]methyl]-5-methyl-4-methylsulfonyl-1H-imidazole
CID 176398886
2-[(3-chloro-4-fluorophenyl)-[(3-chlorophenyl)methoxy]methyl]-5-methyl-4-methylsulfonyl-1H-imidazole
CID 176398888
2-[(3-chloro-4-fluorophenyl)-[(3-fluorophenyl)methoxy]methyl]-5-methyl-4-methylsulfonyl-1H-imidazole
CID 176398889
2-[(3-chloro-4-fluorophenyl)-[[(2R,3R)-2,3-dimethylcyclopropyl]methoxy]methyl]-5-methyl-4-methylsulfonyl-1H-imidazole
CID 176398891
2-[(3-chloro-4-fluorophenyl)-[(3-methyl-3-bicyclo[3.1.0]hexanyl)methoxy]methyl]-5-methyl-4-methylsulfonyl-1H-imidazole
CID 176398898

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide?
The IUPAC name of 2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide (CID 177134023) is 2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide.
What is the SMILES notation for 2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide?
The canonical SMILES for 2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide is Cc1[nH]c([C@H](OCC2CC(F)(F)C2)c2ccc(F)c(Cl)c2)nc1S(N)=O.
What is the InChIKey of 2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide?
The InChIKey is PCPMXPOSZIUJNZ-OLADXZERSA-N. The full InChI is InChI=1S/C16H17ClF3N3O2S/c1-8-15(26(21)24)23-14(22-8)13(10-2-3-12(18)11(17)4-10)25-7-9-5-16(19,20)6-9/h2-4,9,13H,5-7,21H2,1H3,(H,22,23)/t13-,26?/m1/s1.
What are the key properties of 2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide?
2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide has a molecular weight of 407.85 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(3-chloro-4-fluorophenyl)-[(3,3-difluorocyclobutyl)methoxy]methyl]-5-methyl-1H-imidazole-4-sulfinamide is sourced from PubChem (CID 177134023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).