[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate

C22H26N2O5S — CID 2595774

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@H](C)CC)c1
InChIInChI=1S/C22H26N2O5S/c1-4-14-24(19-11-7-6-8-12-19)30(27,28)20-13-9-10-18(15-20)22(26)29-16-21(25)23-17(3)5-2/h4,6-13,15,17H,1,5,14,16H2,2-3H3,(H,23,25)/t17-/m0/s1
InChIKeyRMFWKLODNBPCJH-KRWDZBQOSA-N
MW430.53 g/mol
LogP3.14
Rot. Bonds10

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate (PubChem CID 2595774) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
PubChem CID2595774
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@H](C)CC)c1
InChIInChI=1S/C22H26N2O5S/c1-4-14-24(19-11-7-6-8-12-19)30(27,28)20-13-9-10-18(15-20)22(26)29-16-21(25)23-17(3)5-2/h4,6-13,15,17H,1,5,14,16H2,2-3H3,(H,23,25)/t17-/m0/s1
InChIKeyRMFWKLODNBPCJH-KRWDZBQOSA-N
XLogP3.14
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.14
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

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960640
[2-(ethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609460
N-pentan-3-yl-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2623054
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577548
[2-(4-chlorophenyl)-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595941
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585598
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 4267951
[2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 2610490
(2-oxo-2-thiophen-2-ylethyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2596034
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595869
[2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42978970
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2609248

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate (CID 2595774) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate is C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@H](C)CC)c1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The InChIKey is RMFWKLODNBPCJH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-4-14-24(19-11-7-6-8-12-19)30(27,28)20-13-9-10-18(15-20)22(26)29-16-21(25)23-17(3)5-2/h4,6-13,15,17H,1,5,14,16H2,2-3H3,(H,23,25)/t17-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate has a molecular weight of 430.53 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 2595774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).