[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

C22H30N2O7S — CID 4193432

IUPAC[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CC1CC2CCC1C2
InChIInChI=1S/C22H30N2O7S/c1-29-20-5-4-18(32(27,28)24-6-8-30-9-7-24)13-19(20)23-21(25)14-31-22(26)12-17-11-15-2-3-16(17)10-15/h4-5,13,15-17H,2-3,6-12,14H2,1H3,(H,23,25)
InChIKeyYLIMDHPVHSKYIS-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.02
Rot. Bonds8

About [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 4193432) has the molecular formula C22H30N2O7S and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID4193432
Molecular FormulaC22H30N2O7S
Molecular Weight466.56 g/mol
Exact Mass466.18
IUPAC Name[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CC1CC2CCC1C2
InChIInChI=1S/C22H30N2O7S/c1-29-20-5-4-18(32(27,28)24-6-8-30-9-7-24)13-19(20)23-21(25)14-31-22(26)12-17-11-15-2-3-16(17)10-15/h4-5,13,15-17H,2-3,6-12,14H2,1H3,(H,23,25)
InChIKeyYLIMDHPVHSKYIS-UHFFFAOYSA-N
XLogP2.02
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 11914344
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98680355
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919386
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919385
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 21174906
[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 24686157
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 11936334
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937970
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 55467611
[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-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673318

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 4193432) is [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CC1CC2CCC1C2.
What is the InChIKey of [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is YLIMDHPVHSKYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7S/c1-29-20-5-4-18(32(27,28)24-6-8-30-9-7-24)13-19(20)23-21(25)14-31-22(26)12-17-11-15-2-3-16(17)10-15/h4-5,13,15-17H,2-3,6-12,14H2,1H3,(H,23,25).
What are the key properties of [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 466.56 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 4193432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).