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

C14H18ClNO3S — CID 102565863

IUPACN-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCC(=O)N(c1cc(Cl)ccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClNO3S/c1-3-14(17)16(12-6-7-20(18,19)9-12)13-8-11(15)5-4-10(13)2/h4-5,8,12H,3,6-7,9H2,1-2H3
InChIKeyURYYQKMLQSIYOX-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.58
Rot. Bonds3

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

N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 102565863) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID102565863
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC NameN-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCC(=O)N(c1cc(Cl)ccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClNO3S/c1-3-14(17)16(12-6-7-20(18,19)9-12)13-8-11(15)5-4-10(13)2/h4-5,8,12H,3,6-7,9H2,1-2H3
InChIKeyURYYQKMLQSIYOX-UHFFFAOYSA-N
XLogP2.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102566324
N-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102566348
N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102565875
2-(N-acetyl-5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113171877
N-(1,1-dioxothiolan-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 102566375
N-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7116274
4-chloro-N-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566612
2-(N-acetyl-4-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113172044
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 25355362
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide
CID 21179672
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide
CID 99976451
2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8540396

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 102565863) is N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide is CCC(=O)N(c1cc(Cl)ccc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is URYYQKMLQSIYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-3-14(17)16(12-6-7-20(18,19)9-12)13-8-11(15)5-4-10(13)2/h4-5,8,12H,3,6-7,9H2,1-2H3.
What are the key properties of N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 315.82 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 102565863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).