2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid

C20H28N4O5S — CID 15222318

IUPAC2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid
SMILESCCCCCCC(C(=O)NCC)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1
InChIInChI=1S/C20H28N4O5S/c1-3-5-6-7-11-16(20(26)21-4-2)24-13-18(22-14-24)23-19(25)15-10-8-9-12-17(15)30(27,28)29/h8-10,12-14,16H,3-7,11H2,1-2H3,(H,21,26)(H,23,25)(H,27,28,29)
InChIKeyMXQMJMFJGPLXGD-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.03
Rot. Bonds11

About 2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid

2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid (PubChem CID 15222318) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid
PubChem CID15222318
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid
SMILESCCCCCCC(C(=O)NCC)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1
InChIInChI=1S/C20H28N4O5S/c1-3-5-6-7-11-16(20(26)21-4-2)24-13-18(22-14-24)23-19(25)15-10-8-9-12-17(15)30(27,28)29/h8-10,12-14,16H,3-7,11H2,1-2H3,(H,21,26)(H,23,25)(H,27,28,29)
InChIKeyMXQMJMFJGPLXGD-UHFFFAOYSA-N
XLogP3.03
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate
CID 67769947
(2S,4S)-4-[4-(2-carboxyethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 10078186
(2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 10032278
(2S,4S)-4-isoquinolin-5-yloxy-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
CID 10416805
2-acetamido-6-[[1-(1-carboxyheptyl)imidazol-4-yl]carbamoyl]benzoic acid
CID 23373471
2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid
CID 10417763
2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane
CID 23373448
2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
2-ethylsulfonyl-N-heptylbenzamide
CID 46779028
2-dodecylbenzenesulfonic acid;tetrabutylphosphanium
CID 18512645
2-hexylbenzenesulfonic acid;tetrabutylphosphanium
CID 118451429
2-dodecylbenzenesulfonic acid;iron
CID 87235143

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid?
The IUPAC name of 2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid (CID 15222318) is 2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid?
The canonical SMILES for 2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid is CCCCCCC(C(=O)NCC)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1.
What is the InChIKey of 2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid?
The InChIKey is MXQMJMFJGPLXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-3-5-6-7-11-16(20(26)21-4-2)24-13-18(22-14-24)23-19(25)15-10-8-9-12-17(15)30(27,28)29/h8-10,12-14,16H,3-7,11H2,1-2H3,(H,21,26)(H,23,25)(H,27,28,29).
What are the key properties of 2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid?
2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid has a molecular weight of 436.53 g/mol, XLogP of 3.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-(ethylamino)-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid is sourced from PubChem (CID 15222318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).