2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid

C13H16ClNO4S — CID 65057995

IUPAC2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid
SMILESO=C(O)CN(c1cccc(Cl)c1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H16ClNO4S/c14-10-2-1-3-12(8-10)15(9-13(16)17)11-4-6-20(18,19)7-5-11/h1-3,8,11H,4-7,9H2,(H,16,17)
InChIKeyFZVYVYJKZLQFMQ-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.81
Rot. Bonds4

About 2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid

2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid (PubChem CID 65057995) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid
PubChem CID65057995
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid
SMILESO=C(O)CN(c1cccc(Cl)c1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H16ClNO4S/c14-10-2-1-3-12(8-10)15(9-13(16)17)11-4-6-20(18,19)7-5-11/h1-3,8,11H,4-7,9H2,(H,16,17)
InChIKeyFZVYVYJKZLQFMQ-UHFFFAOYSA-N
XLogP1.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-N-cyclopentylanilino)acetic acid
CID 60833680
2-[3-chloro-N-(oxetan-3-yl)anilino]acetic acid
CID 83824916
2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid
CID 65058138
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619
2-(3-chloro-N-(2-hydroxycyclopentyl)anilino)acetic acid
CID 60883963
2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid
CID 114285261
2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid
CID 65057695
2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 63082931
2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7818841
3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid
CID 60838391
2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059584

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid?
The IUPAC name of 2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid (CID 65057995) is 2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid?
The canonical SMILES for 2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid is O=C(O)CN(c1cccc(Cl)c1)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid?
The InChIKey is FZVYVYJKZLQFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c14-10-2-1-3-12(8-10)15(9-13(16)17)11-4-6-20(18,19)7-5-11/h1-3,8,11H,4-7,9H2,(H,16,17).
What are the key properties of 2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid?
2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid has a molecular weight of 317.79 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid is sourced from PubChem (CID 65057995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).