cis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid

C14H15Cl2NO3S — CID 120675398

IUPACcis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESCSc1cc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2NO3S/c1-21-12-5-9(10(15)6-11(12)16)13(18)17-8-3-2-7(4-8)14(19)20/h5-8H,2-4H2,1H3,(H,17,18)(H,19,20)/t7-,8+/m0/s1
InChIKeyJBFCVHNTNMKPJF-JGVFFNPUSA-N
MW348.25 g/mol
LogP3.70
Rot. Bonds4

About cis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120675398) has the molecular formula C14H15Cl2NO3S and a molecular weight of 348.25 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120675398
Molecular FormulaC14H15Cl2NO3S
Molecular Weight348.25 g/mol
Exact Mass347.01
IUPAC Namecis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESCSc1cc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2NO3S/c1-21-12-5-9(10(15)6-11(12)16)13(18)17-8-3-2-7(4-8)14(19)20/h5-8H,2-4H2,1H3,(H,17,18)(H,19,20)/t7-,8+/m0/s1
InChIKeyJBFCVHNTNMKPJF-JGVFFNPUSA-N
XLogP3.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,3R)-3-[(2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318284
cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675321
cis-(1R,3S)-3-[(5-chloro-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321337
3-[(3-chloro-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 81267596
3-[(4-chloro-2-hydroxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66031335
cis-(1R,3S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320904
cis-(1R,3S)-3-[(4-methyl-2-phenylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678923
3-[(3,5-dichloro-2-iodobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63042553
cis-(1R,3S)-3-[(2-fluoro-4,5-dimethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120677489
cis-(1R,3S)-3-[(2-fluoro-4-hydroxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 114173210
(3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952825
(2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561393

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid (CID 120675398) is cis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid is CSc1cc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c(Cl)cc1Cl.
What is the InChIKey of cis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is JBFCVHNTNMKPJF-JGVFFNPUSA-N. The full InChI is InChI=1S/C14H15Cl2NO3S/c1-21-12-5-9(10(15)6-11(12)16)13(18)17-8-3-2-7(4-8)14(19)20/h5-8H,2-4H2,1H3,(H,17,18)(H,19,20)/t7-,8+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 348.25 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).