[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

C20H18ClN3O3S — CID 7811769

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)Nc1cccc2nsnc12
InChIInChI=1S/C20H18ClN3O3S/c21-14-8-6-13(7-9-14)20(10-1-2-11-20)19(26)27-12-17(25)22-15-4-3-5-16-18(15)24-28-23-16/h3-9H,1-2,10-12H2,(H,22,25)
InChIKeyKIBYMQZHLUGKIE-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.34
Rot. Bonds5

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (PubChem CID 7811769) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
PubChem CID7811769
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)Nc1cccc2nsnc12
InChIInChI=1S/C20H18ClN3O3S/c21-14-8-6-13(7-9-14)20(10-1-2-11-20)19(26)27-12-17(25)22-15-4-3-5-16-18(15)24-28-23-16/h3-9H,1-2,10-12H2,(H,22,25)
InChIKeyKIBYMQZHLUGKIE-UHFFFAOYSA-N
XLogP4.34
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750717
[2-(2,6-diethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2353652
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7996261
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 27893749
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 4845389
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611135
[2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589580
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2336023
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 16539764
N-(2,1,3-benzothiadiazol-4-yl)-2-(2,5-dichlorophenoxy)acetamide
CID 4857109
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589533
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 16525238

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate (CID 7811769) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
The InChIKey is KIBYMQZHLUGKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c21-14-8-6-13(7-9-14)20(10-1-2-11-20)19(26)27-12-17(25)22-15-4-3-5-16-18(15)24-28-23-16/h3-9H,1-2,10-12H2,(H,22,25).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate has a molecular weight of 415.90 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 7811769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).