2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid

C12H14ClNO4S — CID 119242206

IUPAC2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid
SMILESCOc1cc(Cl)ccc1C(=O)NCCSCC(=O)O
InChIInChI=1S/C12H14ClNO4S/c1-18-10-6-8(13)2-3-9(10)12(17)14-4-5-19-7-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,14,17)(H,15,16)
InChIKeyZORDMNHSEMYMAR-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.90
Rot. Bonds7

About 2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid

2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119242206) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid
PubChem CID119242206
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid
SMILESCOc1cc(Cl)ccc1C(=O)NCCSCC(=O)O
InChIInChI=1S/C12H14ClNO4S/c1-18-10-6-8(13)2-3-9(10)12(17)14-4-5-19-7-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,14,17)(H,15,16)
InChIKeyZORDMNHSEMYMAR-UHFFFAOYSA-N
XLogP1.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-(2-hydroxyethoxy)ethyl]-2-methoxybenzamide
CID 62498440
4-chloro-2-methoxy-N-[(E)-pent-3-enyl]benzamide
CID 113236443
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxybenzamide
CID 103767358
1-[[(4-chloro-2-methoxybenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449594
N-(2-amino-2-oxoethyl)-4-chloro-2-methoxybenzamide
CID 63362049
4-chloro-N-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2-methoxybenzamide
CID 91795547
2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242602
3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672649
4-chloro-N-[(3-chlorophenyl)methyl]-2-methoxybenzamide
CID 47449773
3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid
CID 120515164
4-chloro-N-(2-chloro-3-methylbutyl)-2-methoxybenzamide
CID 113492957
4-chloro-2-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 47449992

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid (CID 119242206) is 2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid is COc1cc(Cl)ccc1C(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is ZORDMNHSEMYMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-18-10-6-8(13)2-3-9(10)12(17)14-4-5-19-7-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 303.77 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).