[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

C21H25ClN2O6S — CID 16521123

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1C
InChIInChI=1S/C21H25ClN2O6S/c1-4-24-14(2)11-17(15(24)3)20(25)13-30-21(26)18-12-16(5-6-19(18)22)31(27,28)23-7-9-29-10-8-23/h5-6,11-12H,4,7-10,13H2,1-3H3
InChIKeyTYROHFYZOQPHOH-UHFFFAOYSA-N
MW468.96 g/mol
LogP2.84
Rot. Bonds7

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 16521123) has the molecular formula C21H25ClN2O6S and a molecular weight of 468.96 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID16521123
Molecular FormulaC21H25ClN2O6S
Molecular Weight468.96 g/mol
Exact Mass468.11
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1C
InChIInChI=1S/C21H25ClN2O6S/c1-4-24-14(2)11-17(15(24)3)20(25)13-30-21(26)18-12-16(5-6-19(18)22)31(27,28)23-7-9-29-10-8-23/h5-6,11-12H,4,7-10,13H2,1-3H3
InChIKeyTYROHFYZOQPHOH-UHFFFAOYSA-N
XLogP2.84
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16528861
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521191
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521159
methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521150
2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2495575
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 46791995
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone
CID 60596973
(2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate
CID 7803565
(2-methoxy-2-oxoethyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16568663
[2-(2,5-diethylphenyl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 42986052
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)ethanone
CID 4816828

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 16521123) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is CCn1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is TYROHFYZOQPHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O6S/c1-4-24-14(2)11-17(15(24)3)20(25)13-30-21(26)18-12-16(5-6-19(18)22)31(27,28)23-7-9-29-10-8-23/h5-6,11-12H,4,7-10,13H2,1-3H3.
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 468.96 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16521123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).