[2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium

C17H27N4O4S+ — CID 8712068

IUPAC[2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
SMILESCN(C)C(=O)C[NH+](C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H26N4O4S/c1-19(2)17(23)13-20(3)12-16(22)18-14-7-6-8-15(11-14)26(24,25)21-9-4-5-10-21/h6-8,11H,4-5,9-10,12-13H2,1-3H3,(H,18,22)/p+1
InChIKeyWRJOCLDNAWNTAL-UHFFFAOYSA-O
MW383.49 g/mol
LogP-0.99
Rot. Bonds7

About [2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium

[2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium (PubChem CID 8712068) has the molecular formula C17H27N4O4S+ and a molecular weight of 383.49 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
PubChem CID8712068
Molecular FormulaC17H27N4O4S+
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC Name[2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
SMILESCN(C)C(=O)C[NH+](C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H26N4O4S/c1-19(2)17(23)13-20(3)12-16(22)18-14-7-6-8-15(11-14)26(24,25)21-9-4-5-10-21/h6-8,11H,4-5,9-10,12-13H2,1-3H3,(H,18,22)/p+1
InChIKeyWRJOCLDNAWNTAL-UHFFFAOYSA-O
XLogP-0.99
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
CID 9035155
N-[3-(dimethylsulfamoyl)phenyl]-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 16553103
3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid
CID 119911319
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8692183
ethyl-[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8907098
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-(2-methylphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8614711
methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260898

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium (CID 8712068) is [2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium is CN(C)C(=O)C[NH+](C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium?
The InChIKey is WRJOCLDNAWNTAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N4O4S/c1-19(2)17(23)13-20(3)12-16(22)18-14-7-6-8-15(11-14)26(24,25)21-9-4-5-10-21/h6-8,11H,4-5,9-10,12-13H2,1-3H3,(H,18,22)/p+1.
What are the key properties of [2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium?
[2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium has a molecular weight of 383.49 g/mol, XLogP of -0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium is sourced from PubChem (CID 8712068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).