(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

C22H25ClFNO4S — CID 35526603

IUPAC(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESCc1cccc(O[C@H](C)C(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C22H25ClFNO4S/c1-14-6-4-9-21(15(14)2)29-16(3)22(26)25(17-10-11-30(27,28)13-17)12-18-19(23)7-5-8-20(18)24/h4-9,16-17H,10-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyUEKDZRLUSGKPGH-SJORKVTESA-N
MW453.96 g/mol
LogP4.08
Rot. Bonds6

About (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 35526603) has the molecular formula C22H25ClFNO4S and a molecular weight of 453.96 g/mol. Its IUPAC name is (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID35526603
Molecular FormulaC22H25ClFNO4S
Molecular Weight453.96 g/mol
Exact Mass453.12
IUPAC Name(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESCc1cccc(O[C@H](C)C(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C22H25ClFNO4S/c1-14-6-4-9-21(15(14)2)29-16(3)22(26)25(17-10-11-30(27,28)13-17)12-18-19(23)7-5-8-20(18)24/h4-9,16-17H,10-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyUEKDZRLUSGKPGH-SJORKVTESA-N
XLogP4.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3813701
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 35526649
(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 27316933
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide
CID 4526719
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 35343291
(2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 41065086
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18884125
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide
CID 27314640
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(3-methoxypropyl)propanamide
CID 71942674
2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 18818114
(2R)-2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 40871789
N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3508675

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (CID 35526603) is (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is Cc1cccc(O[C@H](C)C(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is UEKDZRLUSGKPGH-SJORKVTESA-N. The full InChI is InChI=1S/C22H25ClFNO4S/c1-14-6-4-9-21(15(14)2)29-16(3)22(26)25(17-10-11-30(27,28)13-17)12-18-19(23)7-5-8-20(18)24/h4-9,16-17H,10-13H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 453.96 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 35526603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).