[2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate

C23H27ClN2O6S — CID 42978970

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(C)CC)c1
InChIInChI=1S/C23H27ClN2O6S/c1-5-13-26(20-9-7-8-10-21(20)31-4)33(29,30)17-11-12-19(24)18(14-17)23(28)32-15-22(27)25-16(3)6-2/h5,7-12,14,16H,1,6,13,15H2,2-4H3,(H,25,27)
InChIKeySUKOGHFUWRWSJL-UHFFFAOYSA-N
MW495.00 g/mol
LogP3.80
Rot. Bonds11

About [2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate

[2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 42978970) has the molecular formula C23H27ClN2O6S and a molecular weight of 495.00 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID42978970
Molecular FormulaC23H27ClN2O6S
Molecular Weight495.00 g/mol
Exact Mass494.13
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(C)CC)c1
InChIInChI=1S/C23H27ClN2O6S/c1-5-13-26(20-9-7-8-10-21(20)31-4)33(29,30)17-11-12-19(24)18(14-17)23(28)32-15-22(27)25-16(3)6-2/h5,7-12,14,16H,1,6,13,15H2,2-4H3,(H,25,27)
InChIKeySUKOGHFUWRWSJL-UHFFFAOYSA-N
XLogP3.80
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42977798
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42984668
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585598
(2-methoxy-2-oxoethyl) 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16569634
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595774
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2696088
N-(3-butoxypropyl)-2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 46799052
N-(3-acetylphenyl)-2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 2711528
[2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2614350
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 18075378
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510286
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878774

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate (CID 42978970) is [2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(C)CC)c1.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is SUKOGHFUWRWSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O6S/c1-5-13-26(20-9-7-8-10-21(20)31-4)33(29,30)17-11-12-19(24)18(14-17)23(28)32-15-22(27)25-16(3)6-2/h5,7-12,14,16H,1,6,13,15H2,2-4H3,(H,25,27).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
[2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 495.00 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 42978970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).