N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide

C18H24ClF5N2OS — CID 162509774

IUPACN-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(N1CC(C)(C(NS(=O)C(C)(C)C)c2ccc(F)c(Cl)c2F)C1)C(F)(F)F
InChIInChI=1S/C18H24ClF5N2OS/c1-10(18(22,23)24)26-8-17(5,9-26)15(25-28(27)16(2,3)4)11-6-7-12(20)13(19)14(11)21/h6-7,10,15,25H,8-9H2,1-5H3
InChIKeyWAWXKLZWOFLCKH-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.98
Rot. Bonds5

About N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide

N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 162509774) has the molecular formula C18H24ClF5N2OS and a molecular weight of 446.91 g/mol. Its IUPAC name is N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID162509774
Molecular FormulaC18H24ClF5N2OS
Molecular Weight446.91 g/mol
Exact Mass446.12
IUPAC NameN-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(N1CC(C)(C(NS(=O)C(C)(C)C)c2ccc(F)c(Cl)c2F)C1)C(F)(F)F
InChIInChI=1S/C18H24ClF5N2OS/c1-10(18(22,23)24)26-8-17(5,9-26)15(25-28(27)16(2,3)4)11-6-7-12(20)13(19)14(11)21/h6-7,10,15,25H,8-9H2,1-5H3
InChIKeyWAWXKLZWOFLCKH-UHFFFAOYSA-N
XLogP4.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 86811599
N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide
CID 130299502
(R)-N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide
CID 130299503
N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide
CID 130299763
(S)-N-[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]-2-methylpropane-2-sulfinamide
CID 130299764
N-[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 134586240
(R)-N-[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 134586243
N-[1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 134604798
N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 138487795
(S)-N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 138487798
(3-Chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methanamine
CID 162509649
N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide
CID 162509751

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide (CID 162509774) is N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide is CC(N1CC(C)(C(NS(=O)C(C)(C)C)c2ccc(F)c(Cl)c2F)C1)C(F)(F)F.
What is the InChIKey of N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is WAWXKLZWOFLCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF5N2OS/c1-10(18(22,23)24)26-8-17(5,9-26)15(25-28(27)16(2,3)4)11-6-7-12(20)13(19)14(11)21/h6-7,10,15,25H,8-9H2,1-5H3.
What are the key properties of N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide?
N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 446.91 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162509774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).