[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate

C25H30N2O5S — CID 3344295

IUPAC[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C25H30N2O5S/c1-19(24(28)26-18-17-20-9-5-3-6-10-20)32-25(29)21-13-15-23(16-14-21)33(30,31)27(2)22-11-7-4-8-12-22/h4,7-9,11-16,19H,3,5-6,10,17-18H2,1-2H3,(H,26,28)
InChIKeyFAGZBFTVNNMHNI-UHFFFAOYSA-N
MW470.59 g/mol
LogP4.06
Rot. Bonds9

About [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate

[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 3344295) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID3344295
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C25H30N2O5S/c1-19(24(28)26-18-17-20-9-5-3-6-10-20)32-25(29)21-13-15-23(16-14-21)33(30,31)27(2)22-11-7-4-8-12-22/h4,7-9,11-16,19H,3,5-6,10,17-18H2,1-2H3,(H,26,28)
InChIKeyFAGZBFTVNNMHNI-UHFFFAOYSA-N
XLogP4.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-Anilino-1-oxopropan-2-yl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 4791564
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16287066
4-(dimethylsulfamoyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 1277944
4-(dipropylsulfamoyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 2917766
4-(diethylsulfamoyl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 2926629
Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
3-[4-(4-Methyl-piperazine-1-sulfonyl)-benzoylamino]-benzoic acid methyl ester
CID 655078
Ethyl 3-({[4-(acetylamino)phenyl]sulfonyl}amino)benzoate
CID 1346476
[2-(Dimethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2083980
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
(2-oxo-1H-quinolin-4-yl) 4-(dimethylsulfamoyl)benzoate
CID 2093655
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(dimethylamino)benzoate
CID 2102825

Frequently Asked Questions

What is the IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 3344295) is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate is CC(OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is FAGZBFTVNNMHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-19(24(28)26-18-17-20-9-5-3-6-10-20)32-25(29)21-13-15-23(16-14-21)33(30,31)27(2)22-11-7-4-8-12-22/h4,7-9,11-16,19H,3,5-6,10,17-18H2,1-2H3,(H,26,28).
What are the key properties of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 470.59 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 3344295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).