2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid

C14H16ClNO3S — CID 79848323

IUPAC2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid
SMILESCSc1ccc(Cl)c(C(=O)NC2(CC(=O)O)CCC2)c1
InChIInChI=1S/C14H16ClNO3S/c1-20-9-3-4-11(15)10(7-9)13(19)16-14(5-2-6-14)8-12(17)18/h3-4,7H,2,5-6,8H2,1H3,(H,16,19)(H,17,18)
InChIKeyWBZFSPPHZICELQ-UHFFFAOYSA-N
MW313.81 g/mol
LogP3.19
Rot. Bonds5

About 2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid

2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid (PubChem CID 79848323) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid
PubChem CID79848323
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid
SMILESCSc1ccc(Cl)c(C(=O)NC2(CC(=O)O)CCC2)c1
InChIInChI=1S/C14H16ClNO3S/c1-20-9-3-4-11(15)10(7-9)13(19)16-14(5-2-6-14)8-12(17)18/h3-4,7H,2,5-6,8H2,1H3,(H,16,19)(H,17,18)
InChIKeyWBZFSPPHZICELQ-UHFFFAOYSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-chloro-5-hydroxybenzoyl)amino]cyclopentyl]acetic acid
CID 106500317
2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid
CID 79848631
2-[1-[(2-chloro-4,5-difluorobenzoyl)amino]cyclopentyl]acetic acid
CID 64672784
2-[1-[(4-bromo-2-chlorobenzoyl)amino]cyclobutyl]acetic acid
CID 79849405
N-[(1-aminocyclobutyl)methyl]-2-chloro-5-methylsulfanylbenzamide
CID 113412029
2-[1-[(2,5-dichlorothiophene-3-carbonyl)amino]cyclobutyl]acetic acid
CID 103790771
2-[1-[[2-chloro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]cyclobutyl]acetic acid
CID 119217782
2-[1-[(2,4-difluorobenzoyl)amino]cyclobutyl]acetic acid
CID 79848237
2-[1-[(4-chlorobenzoyl)amino]cyclobutyl]acetic acid
CID 79845388
2-[1-[(4-chloro-2-hydroxybenzoyl)amino]cyclopentyl]acetic acid
CID 64672384
2-[1-[(2-fluoro-3-methylbenzoyl)amino]cyclobutyl]acetic acid
CID 81480559
2-[1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutyl]acetic acid
CID 114037013

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid (CID 79848323) is 2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid is CSc1ccc(Cl)c(C(=O)NC2(CC(=O)O)CCC2)c1.
What is the InChIKey of 2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid?
The InChIKey is WBZFSPPHZICELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-20-9-3-4-11(15)10(7-9)13(19)16-14(5-2-6-14)8-12(17)18/h3-4,7H,2,5-6,8H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid?
2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid has a molecular weight of 313.81 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid is sourced from PubChem (CID 79848323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).