4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide

C22H25Cl2NO3S — CID 35128857

IUPAC4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H25Cl2NO3S/c1-22(2,3)17-7-4-15(5-8-17)21(26)25(19-10-11-29(27,28)14-19)13-16-6-9-18(23)12-20(16)24/h4-9,12,19H,10-11,13-14H2,1-3H3/t19-/m1/s1
InChIKeyCDVKJNFLKHWTCI-LJQANCHMSA-N
MW454.42 g/mol
LogP5.12
Rot. Bonds4

About 4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide

4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 35128857) has the molecular formula C22H25Cl2NO3S and a molecular weight of 454.42 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
PubChem CID35128857
Molecular FormulaC22H25Cl2NO3S
Molecular Weight454.42 g/mol
Exact Mass453.09
IUPAC Name4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H25Cl2NO3S/c1-22(2,3)17-7-4-15(5-8-17)21(26)25(19-10-11-29(27,28)14-19)13-16-6-9-18(23)12-20(16)24/h4-9,12,19H,10-11,13-14H2,1-3H3/t19-/m1/s1
InChIKeyCDVKJNFLKHWTCI-LJQANCHMSA-N
XLogP5.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35125691
N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide
CID 35125738
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7499141
N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)naphthalene-1-carboxamide
CID 17014011
4-tert-butyl-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3791295
4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 3819735
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 18879923
2-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 35128410
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 18879818

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide (CID 35128857) is 4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide is CC(C)(C)c1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is CDVKJNFLKHWTCI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25Cl2NO3S/c1-22(2,3)17-7-4-15(5-8-17)21(26)25(19-10-11-29(27,28)14-19)13-16-6-9-18(23)12-20(16)24/h4-9,12,19H,10-11,13-14H2,1-3H3/t19-/m1/s1.
What are the key properties of 4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 454.42 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 35128857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).