2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid

C14H17ClN2O3S — CID 80584033

IUPAC2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)NCC1CCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O3S/c15-10-3-5-11(6-4-10)17(9-13(18)19)14(20)16-8-12-2-1-7-21-12/h3-6,12H,1-2,7-9H2,(H,16,20)(H,18,19)
InChIKeyJFYQEZPBUCGHOW-UHFFFAOYSA-N
MW328.82 g/mol
LogP2.84
Rot. Bonds5

About 2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid

2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid (PubChem CID 80584033) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid
PubChem CID80584033
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)NCC1CCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O3S/c15-10-3-5-11(6-4-10)17(9-13(18)19)14(20)16-8-12-2-1-7-21-12/h3-6,12H,1-2,7-9H2,(H,16,20)(H,18,19)
InChIKeyJFYQEZPBUCGHOW-UHFFFAOYSA-N
XLogP2.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid?
The IUPAC name of 2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid (CID 80584033) is 2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid?
The canonical SMILES for 2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid is O=C(O)CN(C(=O)NCC1CCCS1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid?
The InChIKey is JFYQEZPBUCGHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c15-10-3-5-11(6-4-10)17(9-13(18)19)14(20)16-8-12-2-1-7-21-12/h3-6,12H,1-2,7-9H2,(H,16,20)(H,18,19).
What are the key properties of 2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid?
2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid has a molecular weight of 328.82 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid is sourced from PubChem (CID 80584033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).