[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C21H22Cl2N2O5S — CID 2553816

IUPAC[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2N2O5S/c1-14(18-9-6-16(22)12-19(18)23)24-20(26)13-30-21(27)15-4-7-17(8-5-15)31(28,29)25-10-2-3-11-25/h4-9,12,14H,2-3,10-11,13H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyMTIRDAPOVUKAIX-AWEZNQCLSA-N
MW485.39 g/mol
LogP3.81
Rot. Bonds7

About [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2553816) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2553816
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2N2O5S/c1-14(18-9-6-16(22)12-19(18)23)24-20(26)13-30-21(27)15-4-7-17(8-5-15)31(28,29)25-10-2-3-11-25/h4-9,12,14H,2-3,10-11,13H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyMTIRDAPOVUKAIX-AWEZNQCLSA-N
XLogP3.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2506559
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2432684
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4265930
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553643
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 42901108
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2662432
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553858
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7784775
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557205
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752591
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513896
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612548

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2553816) is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is C[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is MTIRDAPOVUKAIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c1-14(18-9-6-16(22)12-19(18)23)24-20(26)13-30-21(27)15-4-7-17(8-5-15)31(28,29)25-10-2-3-11-25/h4-9,12,14H,2-3,10-11,13H2,1H3,(H,24,26)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 485.39 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2553816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).