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

C15H20ClNO5S — CID 110300542

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide
SMILESCOc1cc(NC(=O)CCC2CCS(=O)(=O)C2)c(OC)cc1Cl
InChIInChI=1S/C15H20ClNO5S/c1-21-13-8-12(14(22-2)7-11(13)16)17-15(18)4-3-10-5-6-23(19,20)9-10/h7-8,10H,3-6,9H2,1-2H3,(H,17,18)
InChIKeySEPUOWKGDBWOGV-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.51
Rot. Bonds6

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

N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 110300542) has the molecular formula C15H20ClNO5S and a molecular weight of 361.85 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID110300542
Molecular FormulaC15H20ClNO5S
Molecular Weight361.85 g/mol
Exact Mass361.08
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide
SMILESCOc1cc(NC(=O)CCC2CCS(=O)(=O)C2)c(OC)cc1Cl
InChIInChI=1S/C15H20ClNO5S/c1-21-13-8-12(14(22-2)7-11(13)16)17-15(18)4-3-10-5-6-23(19,20)9-10/h7-8,10H,3-6,9H2,1-2H3,(H,17,18)
InChIKeySEPUOWKGDBWOGV-UHFFFAOYSA-N
XLogP2.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026836
2-(4-chloro-2,5-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 109001805
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,1-dioxothian-3-yl)acetamide
CID 110864549
3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide
CID 110421169
N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butanamide
CID 54924434
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735649
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium
CID 9103103
3-(tert-butylamino)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 60850759
1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031961
7-amino-N-(4-chloro-2,5-dimethoxyphenyl)heptanamide;hydrochloride
CID 119683375
N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide
CID 110426523
4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide
CID 9162779

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide (CID 110300542) is N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide is COc1cc(NC(=O)CCC2CCS(=O)(=O)C2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is SEPUOWKGDBWOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO5S/c1-21-13-8-12(14(22-2)7-11(13)16)17-15(18)4-3-10-5-6-23(19,20)9-10/h7-8,10H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide?
N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 361.85 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 110300542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).