N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide

C22H25ClFNO4S — CID 27314640

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)N(Cc2c(F)cccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H25ClFNO4S/c1-15(2)13-29-18-8-6-16(7-9-18)22(26)25(17-10-11-30(27,28)14-17)12-19-20(23)4-3-5-21(19)24/h3-9,15,17H,10-14H2,1-2H3/t17-/m1/s1
InChIKeyKOMDZYSPWJQUQA-QGZVFWFLSA-N
MW453.96 g/mol
LogP4.34
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide (PubChem CID 27314640) has the molecular formula C22H25ClFNO4S and a molecular weight of 453.96 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide
PubChem CID27314640
Molecular FormulaC22H25ClFNO4S
Molecular Weight453.96 g/mol
Exact Mass453.12
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)N(Cc2c(F)cccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H25ClFNO4S/c1-15(2)13-29-18-8-6-16(7-9-18)22(26)25(17-10-11-30(27,28)14-17)12-19-20(23)4-3-5-21(19)24/h3-9,15,17H,10-14H2,1-2H3/t17-/m1/s1
InChIKeyKOMDZYSPWJQUQA-QGZVFWFLSA-N
XLogP4.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide
CID 40643612
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide
CID 41065009
N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-(2-methylpropoxy)benzamide
CID 3704461
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide
CID 3723490
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-(thiophen-2-ylmethyl)benzamide
CID 7123427
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 40643149
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18884125
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 35526603
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 18884103
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 35526649
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide
CID 40643532

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide (CID 27314640) is N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)N(Cc2c(F)cccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide?
The InChIKey is KOMDZYSPWJQUQA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25ClFNO4S/c1-15(2)13-29-18-8-6-16(7-9-18)22(26)25(17-10-11-30(27,28)14-17)12-19-20(23)4-3-5-21(19)24/h3-9,15,17H,10-14H2,1-2H3/t17-/m1/s1.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide has a molecular weight of 453.96 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 27314640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).