(E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid

C18H26N2O5S — CID 120693637

IUPAC(E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1C)C(=O)O
InChIInChI=1S/C18H26N2O5S/c1-5-8-9-16(18(22)23)19-17(21)15-12-14(11-10-13(15)4)26(24,25)20(6-2)7-3/h5,8,10-12,16H,6-7,9H2,1-4H3,(H,19,21)(H,22,23)/b8-5+
InChIKeyZQWMLQIKTVWGRB-VMPITWQZSA-N
MW382.48 g/mol
LogP2.17
Rot. Bonds9

About (E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid

(E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid (PubChem CID 120693637) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid
PubChem CID120693637
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1C)C(=O)O
InChIInChI=1S/C18H26N2O5S/c1-5-8-9-16(18(22)23)19-17(21)15-12-14(11-10-13(15)4)26(24,25)20(6-2)7-3/h5,8,10-12,16H,6-7,9H2,1-4H3,(H,19,21)(H,22,23)/b8-5+
InChIKeyZQWMLQIKTVWGRB-VMPITWQZSA-N
XLogP2.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]acetic acid
CID 119213891
N-(2-aminoethyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 119382998
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
methyl 3-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]-3-phenylpropanoate
CID 17483777
N-(2-amino-1-cyclopropylethyl)-5-(diethylsulfamoyl)-2-methylbenzamide;hydrochloride
CID 119614141
5-(diethylsulfamoyl)-2-methyl-N-(4-methylphenyl)benzamide
CID 8760171
N-(3-aminobutyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 119496133
5-(diethylsulfamoyl)-2-methylbenzoyl chloride
CID 15639076
(E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid
CID 120692865
5-(diethylsulfamoyl)-N,N-diethyl-2-methylbenzamide
CID 78777279
N-(5-amino-2-methylphenyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 120569164
4-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]cyclohexane-1-carboxylic acid
CID 119230116

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid (CID 120693637) is (E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1C)C(=O)O.
What is the InChIKey of (E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid?
The InChIKey is ZQWMLQIKTVWGRB-VMPITWQZSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-5-8-9-16(18(22)23)19-17(21)15-12-14(11-10-13(15)4)26(24,25)20(6-2)7-3/h5,8,10-12,16H,6-7,9H2,1-4H3,(H,19,21)(H,22,23)/b8-5+.
What are the key properties of (E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid?
(E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid has a molecular weight of 382.48 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).