N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide

C16H23ClN2O5S — CID 109026836

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
SMILESCOc1cc(NC(=O)CCN(C)C2CCS(=O)(=O)C2)c(OC)cc1Cl
InChIInChI=1S/C16H23ClN2O5S/c1-19(11-5-7-25(21,22)10-11)6-4-16(20)18-13-9-14(23-2)12(17)8-15(13)24-3/h8-9,11H,4-7,10H2,1-3H3,(H,18,20)
InChIKeyRBPNGHBYCJFFNZ-UHFFFAOYSA-N
MW390.89 g/mol
LogP1.80
Rot. Bonds7

About N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide

N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide (PubChem CID 109026836) has the molecular formula C16H23ClN2O5S and a molecular weight of 390.89 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
PubChem CID109026836
Molecular FormulaC16H23ClN2O5S
Molecular Weight390.89 g/mol
Exact Mass390.10
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
SMILESCOc1cc(NC(=O)CCN(C)C2CCS(=O)(=O)C2)c(OC)cc1Cl
InChIInChI=1S/C16H23ClN2O5S/c1-19(11-5-7-25(21,22)10-11)6-4-16(20)18-13-9-14(23-2)12(17)8-15(13)24-3/h8-9,11H,4-7,10H2,1-3H3,(H,18,20)
InChIKeyRBPNGHBYCJFFNZ-UHFFFAOYSA-N
XLogP1.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51300755
N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide
CID 110300542
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide
CID 109026791
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026818
2-(4-chloro-2,5-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 109001805
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113165063
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 109026846
N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51302967
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
3-(4-chloro-2-methoxy-5-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 109026706
3-(N-acetyl-2-fluoroanilino)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 113126806

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide (CID 109026836) is N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide is COc1cc(NC(=O)CCN(C)C2CCS(=O)(=O)C2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide?
The InChIKey is RBPNGHBYCJFFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O5S/c1-19(11-5-7-25(21,22)10-11)6-4-16(20)18-13-9-14(23-2)12(17)8-15(13)24-3/h8-9,11H,4-7,10H2,1-3H3,(H,18,20).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide?
N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide has a molecular weight of 390.89 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide is sourced from PubChem (CID 109026836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).