2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

C20H23ClN2O3S — CID 8540396

IUPAC2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESCN(CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-22(13-16-7-9-17(21)10-8-16)14-20(24)23(18-5-3-2-4-6-18)19-11-12-27(25,26)15-19/h2-10,19H,11-15H2,1H3/t19-/m0/s1
InChIKeyZHRUDBTYJZGDMW-IBGZPJMESA-N
MW406.94 g/mol
LogP2.99
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (PubChem CID 8540396) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
PubChem CID8540396
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESCN(CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-22(13-16-7-9-17(21)10-8-16)14-20(24)23(18-5-3-2-4-6-18)19-11-12-27(25,26)15-19/h2-10,19H,11-15H2,1H3/t19-/m0/s1
InChIKeyZHRUDBTYJZGDMW-IBGZPJMESA-N
XLogP2.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methoxyphenyl)methyl-methylamino]-N-phenylacetamide
CID 8793233
N-benzyl-2-[(4-chlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8540241
2-(4-chlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7816188
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40882731
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40882726
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7116277
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide
CID 51730947
N-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7116274
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7503891
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 3348138

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (CID 8540396) is 2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is CN(CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The InChIKey is ZHRUDBTYJZGDMW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-22(13-16-7-9-17(21)10-8-16)14-20(24)23(18-5-3-2-4-6-18)19-11-12-27(25,26)15-19/h2-10,19H,11-15H2,1H3/t19-/m0/s1.
What are the key properties of 2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide has a molecular weight of 406.94 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is sourced from PubChem (CID 8540396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).