4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide

C20H22BrNO3S — CID 9498511

IUPAC4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
SMILESCCc1ccc(CN(C(=O)c2ccc(Br)cc2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H22BrNO3S/c1-2-15-3-5-16(6-4-15)13-22(19-11-12-26(24,25)14-19)20(23)17-7-9-18(21)10-8-17/h3-10,19H,2,11-14H2,1H3/t19-/m1/s1
InChIKeyKRTBMILFBFHBNK-LJQANCHMSA-N
MW436.37 g/mol
LogP3.84
Rot. Bonds5

About 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide

4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide (PubChem CID 9498511) has the molecular formula C20H22BrNO3S and a molecular weight of 436.37 g/mol. Its IUPAC name is 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
PubChem CID9498511
Molecular FormulaC20H22BrNO3S
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC Name4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
SMILESCCc1ccc(CN(C(=O)c2ccc(Br)cc2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H22BrNO3S/c1-2-15-3-5-16(6-4-15)13-22(19-11-12-26(24,25)14-19)20(23)17-7-9-18(21)10-8-17/h3-10,19H,2,11-14H2,1H3/t19-/m1/s1
InChIKeyKRTBMILFBFHBNK-LJQANCHMSA-N
XLogP3.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-prop-2-enoxybenzamide
CID 3608153
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide
CID 3723490
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 98146821
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
CID 18817810
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]thiophene-2-carboxamide
CID 3798907
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluorobenzamide
CID 7544494
4-tert-butyl-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3791295

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide?
The IUPAC name of 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide (CID 9498511) is 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide?
The canonical SMILES for 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide is CCc1ccc(CN(C(=O)c2ccc(Br)cc2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide?
The InChIKey is KRTBMILFBFHBNK-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22BrNO3S/c1-2-15-3-5-16(6-4-15)13-22(19-11-12-26(24,25)14-19)20(23)17-7-9-18(21)10-8-17/h3-10,19H,2,11-14H2,1H3/t19-/m1/s1.
What are the key properties of 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide?
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide has a molecular weight of 436.37 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide is sourced from PubChem (CID 9498511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).