N,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide

C17H23N5O4S — CID 51959113

IUPACN,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H](C)n2ccnc2)c1
InChIInChI=1S/C17H23N5O4S/c1-4-22(5-2)27(25,26)15-8-6-7-14(11-15)17(24)20-19-16(23)13(3)21-10-9-18-12-21/h6-13H,4-5H2,1-3H3,(H,19,23)(H,20,24)/t13-/m1/s1
InChIKeyKOFAUGUMOQUACX-CYBMUJFWSA-N
MW393.47 g/mol
LogP0.94
Rot. Bonds7

About N,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide

N,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 51959113) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is N,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide
PubChem CID51959113
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC NameN,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H](C)n2ccnc2)c1
InChIInChI=1S/C17H23N5O4S/c1-4-22(5-2)27(25,26)15-8-6-7-14(11-15)17(24)20-19-16(23)13(3)21-10-9-18-12-21/h6-13H,4-5H2,1-3H3,(H,19,23)(H,20,24)/t13-/m1/s1
InChIKeyKOFAUGUMOQUACX-CYBMUJFWSA-N
XLogP0.94
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-[(3-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 26654579
3-(diethylsulfamoyl)-N-(3-methylpentan-2-yl)benzamide
CID 60579922
3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26654573
N-[(2S)-1-aminopropan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 120505672
3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917
3-(diethylsulfamoyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 30183038
3-(diethylsulfamoyl)-N-[1-[2-(2-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4238182
3-(diethylsulfamoyl)-N-propylbenzamide
CID 2709423
N,N-diethyl-3-[[[2-(2-fluorophenyl)acetyl]amino]carbamoyl]benzenesulfonamide
CID 34523393
N,N-diethyl-3-[[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 43070233
N,N-diethyl-3-[[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]carbamoyl]benzenesulfonamide
CID 39039916
N-[2-[(2R)-butan-2-yl]phenyl]-3-(diethylsulfamoyl)benzamide
CID 2670766

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide (CID 51959113) is N,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H](C)n2ccnc2)c1.
What is the InChIKey of N,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is KOFAUGUMOQUACX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-4-22(5-2)27(25,26)15-8-6-7-14(11-15)17(24)20-19-16(23)13(3)21-10-9-18-12-21/h6-13H,4-5H2,1-3H3,(H,19,23)(H,20,24)/t13-/m1/s1.
What are the key properties of N,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide?
N,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[[(2R)-2-imidazol-1-ylpropanoyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 51959113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).