[2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C17H20Cl2N2O5S — CID 98300681

IUPAC[2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESNS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c(Cl)c1
InChIInChI=1S/C17H20Cl2N2O5S/c18-13-6-12(27(20,24)25)7-14(19)17(13)21-15(22)8-26-16(23)5-11-4-9-1-2-10(11)3-9/h6-7,9-11H,1-5,8H2,(H,21,22)(H2,20,24,25)/t9-,10-,11-/m0/s1
InChIKeyFAFACZRCKUAPOB-DCAQKATOSA-N
MW435.33 g/mol
LogP2.95
Rot. Bonds6

About [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 98300681) has the molecular formula C17H20Cl2N2O5S and a molecular weight of 435.33 g/mol. Its IUPAC name is [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID98300681
Molecular FormulaC17H20Cl2N2O5S
Molecular Weight435.33 g/mol
Exact Mass434.05
IUPAC Name[2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESNS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c(Cl)c1
InChIInChI=1S/C17H20Cl2N2O5S/c18-13-6-12(27(20,24)25)7-14(19)17(13)21-15(22)8-26-16(23)5-11-4-9-1-2-10(11)3-9/h6-7,9-11H,1-5,8H2,(H,21,22)(H2,20,24,25)/t9-,10-,11-/m0/s1
InChIKeyFAFACZRCKUAPOB-DCAQKATOSA-N
XLogP2.95
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916679
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916771
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556640
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556660
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916843
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916816
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 55467611
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932942
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11901440
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98287786
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 50935603
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 98300681) is [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c(Cl)c1.
What is the InChIKey of [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is FAFACZRCKUAPOB-DCAQKATOSA-N. The full InChI is InChI=1S/C17H20Cl2N2O5S/c18-13-6-12(27(20,24)25)7-14(19)17(13)21-15(22)8-26-16(23)5-11-4-9-1-2-10(11)3-9/h6-7,9-11H,1-5,8H2,(H,21,22)(H2,20,24,25)/t9-,10-,11-/m0/s1.
What are the key properties of [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 435.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 98300681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).