ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium

C19H31N4O4S+ — CID 9433196

IUPACethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium
SMILESCCNC(=O)C[NH+](CC)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H30N4O4S/c1-4-20-18(24)14-22(5-2)15(3)19(25)21-16-8-10-17(11-9-16)28(26,27)23-12-6-7-13-23/h8-11,15H,4-7,12-14H2,1-3H3,(H,20,24)(H,21,25)/p+1/t15-/m0/s1
InChIKeyUPQXKXIYAOKKQB-HNNXBMFYSA-O
MW411.55 g/mol
LogP-0.16
Rot. Bonds9

About ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium

ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium (PubChem CID 9433196) has the molecular formula C19H31N4O4S+ and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium.

Molecular Properties

Compound Nameethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium
PubChem CID9433196
Molecular FormulaC19H31N4O4S+
Molecular Weight411.55 g/mol
Exact Mass411.21
IUPAC Nameethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium
SMILESCCNC(=O)C[NH+](CC)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H30N4O4S/c1-4-20-18(24)14-22(5-2)15(3)19(25)21-16-8-10-17(11-9-16)28(26,27)23-12-6-7-13-23/h8-11,15H,4-7,12-14H2,1-3H3,(H,20,24)(H,21,25)/p+1/t15-/m0/s1
InChIKeyUPQXKXIYAOKKQB-HNNXBMFYSA-O
XLogP-0.16
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium with MolForge

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Related Compounds

(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate
CID 8604596
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
N-ethyl-2-[ethyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]amino]acetamide
CID 9432967
(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium
CID 8517809
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide
CID 55802239
(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9110381
N-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetamide
CID 55365065
methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028589
2-(2-methylpropylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2425954
cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium
CID 7509633
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-ethoxyacetate
CID 8709363

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium?
The IUPAC name of ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium (CID 9433196) is ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium.
What is the SMILES notation for ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium?
The canonical SMILES for ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium is CCNC(=O)C[NH+](CC)[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium?
The InChIKey is UPQXKXIYAOKKQB-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H30N4O4S/c1-4-20-18(24)14-22(5-2)15(3)19(25)21-16-8-10-17(11-9-16)28(26,27)23-12-6-7-13-23/h8-11,15H,4-7,12-14H2,1-3H3,(H,20,24)(H,21,25)/p+1/t15-/m0/s1.
What are the key properties of ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium?
ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium has a molecular weight of 411.55 g/mol, XLogP of -0.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium is sourced from PubChem (CID 9433196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).