2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

C20H23ClN2O4S — CID 39975418

IUPAC2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESCOc1cc(Cl)c(C)cc1NCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23ClN2O4S/c1-14-10-18(19(27-2)11-17(14)21)22-12-20(24)23(15-6-4-3-5-7-15)16-8-9-28(25,26)13-16/h3-7,10-11,16,22H,8-9,12-13H2,1-2H3/t16-/m1/s1
InChIKeyOPOSPTJJAZIKPN-MRXNPFEDSA-N
MW422.93 g/mol
LogP3.29
Rot. Bonds6

About 2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (PubChem CID 39975418) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
PubChem CID39975418
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESCOc1cc(Cl)c(C)cc1NCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23ClN2O4S/c1-14-10-18(19(27-2)11-17(14)21)22-12-20(24)23(15-6-4-3-5-7-15)16-8-9-28(25,26)13-16/h3-7,10-11,16,22H,8-9,12-13H2,1-2H3/t16-/m1/s1
InChIKeyOPOSPTJJAZIKPN-MRXNPFEDSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide
CID 45354865
2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 47018357
3-(4-chloro-2-methoxy-5-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 109026706
2-(4-chloro-2-methoxy-5-methylanilino)-N-cyclopropyl-N-methylacetamide
CID 61488860
2-(3-acetylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 25355616
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide
CID 8928828
methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate
CID 7763982
2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7503891
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862154
2-[5-(dimethylsulfamoyl)-2-(ethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 24614734
2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 78638364
2-(4-chloro-2,5-dimethoxyanilino)-N-methyl-N-phenylacetamide
CID 31054798

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The IUPAC name of 2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (CID 39975418) is 2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is COc1cc(Cl)c(C)cc1NCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The InChIKey is OPOSPTJJAZIKPN-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-14-10-18(19(27-2)11-17(14)21)22-12-20(24)23(15-6-4-3-5-7-15)16-8-9-28(25,26)13-16/h3-7,10-11,16,22H,8-9,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide has a molecular weight of 422.93 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is sourced from PubChem (CID 39975418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).